N-((3R)-1-(7-(2-BUTYN-1-YL)-2,3,6,7-TETRAHYDRO-3-METHYL-1-((4-METHYL-2-QUINAZOLINYL)METHYL)-2,6-DIOXO-1H-PURIN-8-YL)-3-PIPERIDINYL)ACETAMIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H30N8O3
Molecular Weight	514.5789
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-((3R)-1-(7-(2-BUTYN-1-YL)-2,3,6,7-TETRAHYDRO-3-METHYL-1-((4-METHYL-2-QUINAZOLINYL)METHYL)-2,6-DIOXO-1H-PURIN-8-YL)-3-PIPERIDINYL)ACETAMIDE

Structure Search

SMILES

CC#CCN1C(=NC2=C1C(=O)N(CC3=NC4=CC=CC=C4C(C)=N3)C(=O)N2C)N5CCC[C@H](C5)NC(C)=O

InChI

InChIKey=KWOITPIVEAFNPU-LJQANCHMSA-N

InChI=1S/C27H30N8O3/c1-5-6-14-34-23-24(31-26(34)33-13-9-10-19(15-33)29-18(3)36)32(4)27(38)35(25(23)37)16-22-28-17(2)20-11-7-8-12-21(20)30-22/h7-8,11-12,19H,9-10,13-16H2,1-4H3,(H,29,36)/t19-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C27H30N8O3
Molecular Weight	514.5789
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:24:39 UTC 2023` Edited by `admin` on `Sat Dec 16 14:24:39 UTC 2023`
Record UNII	Z82X63Q1Z5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-((3R)-1-(7-(2-BUTYN-1-YL)-2,3,6,7-TETRAHYDRO-3-METHYL-1-((4-METHYL-2-QUINAZOLINYL)METHYL)-2,6-DIOXO-1H-PURIN-8-YL)-3-PIPERIDINYL)ACETAMIDE

Systematic Name

English

LINAGLIPTIN METABOLITE M515(1)

Common Name

English

ACETAMIDE, N-((3R)-1-(7-(2-BUTYN-1-YL)-2,3,6,7-TETRAHYDRO-3-METHYL-1-((4-METHYL-2-QUINAZOLINYL)METHYL)-2,6-DIOXO-1H-PURIN-8-YL)-3-PIPERIDINYL)-

Systematic Name

English

Code System Code Type Description

FDA UNII

Z82X63Q1Z5

Created by admin on Sat Dec 16 14:24:40 UTC 2023 , Edited by admin on Sat Dec 16 14:24:40 UTC 2023

PRIMARY

CAS

1803079-49-3

Created by admin on Sat Dec 16 14:24:40 UTC 2023 , Edited by admin on Sat Dec 16 14:24:40 UTC 2023

PRIMARY

PUBCHEM

122189866

Created by admin on Sat Dec 16 14:24:40 UTC 2023 , Edited by admin on Sat Dec 16 14:24:40 UTC 2023

PRIMARY

Related Record Type Details


					3X29ZEJ4R2

LINAGLIPTIN

PARENT -> METABOLITE

Interaction Type:

MINOR