MLN-3897 CITRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H37ClN2O3.C6H8O7
Molecular Weight	725.224
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)CC(O)(CC(O)=O)C(O)=O.CC(C)(O)C1=CC=C2OCC3=C(C=CC=N3)\C(=C/CCN4CC[C@](O)(C5=CC=C(Cl)C=C5)C(C)(C)C4)C2=C1

InChI

InChIKey=NIEVJXSHSCNCLW-VHAXWJLBSA-N

InChI=1S/C32H37ClN2O3.C6H8O7/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b25-8+;/t32-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C6H8O7
Molecular Weight	192.1235
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C32H37ClN2O3
Molecular Weight	533.101
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:32:46 GMT 2023` Edited by `admin` on `Sat Dec 16 11:32:46 GMT 2023`
Record UNII	RU8V7KXI4Y
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MLN-3897 CITRATE

Common Name

English

AVE-9897 CITRATE

Code

English

(4S)-4-(4-CHLOROPHENYL)-1-((3E)-3-(9-(1-HYDROXY-1-METHYL-ETHYL)-5H-(1)BENZOXEPINO(3,4-B)PYRIDIN-11-YLIDENE)PROPYL)-3,3-DIMETHYL-PIPERIDIN-4-OL; CITRIC ACID

Systematic Name

English

(1)BENZOXEPINO(3,4-B)PYRIDINE-7-METHANOL, 5-(3-((4S)-4-(4-CHLOROPHENYL)-4-HYDROXY-3,3-DIMETHYL-1-PIPERIDINYL)PROPYLIDENE)-5,11-DIHYDRO-.ALPHA.,.ALPHA.-DIMETHYL-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1) (SALT)

Systematic Name

English

Code System Code Type Description

CAS

891862-87-6

Created by admin on Sat Dec 16 11:32:47 GMT 2023 , Edited by admin on Sat Dec 16 11:32:47 GMT 2023

PRIMARY

PUBCHEM

11527773

Created by admin on Sat Dec 16 11:32:47 GMT 2023 , Edited by admin on Sat Dec 16 11:32:47 GMT 2023

PRIMARY

FDA UNII

RU8V7KXI4Y

Created by admin on Sat Dec 16 11:32:47 GMT 2023 , Edited by admin on Sat Dec 16 11:32:47 GMT 2023

PRIMARY

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ACTIVE MOIETY