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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 of MLN-3897 CITRATE

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

Approval Year

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