[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

C32H34N6O3 — CID 118196414

IUPAC[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCc1nnn(C)c1-c1cnc2c3cc(C(=O)N4CC(C)(O)C4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H34N6O3/c1-20-29(36(3)35-34-20)24-16-27-28(33-17-24)25-15-23(31(39)37-18-32(2,40)19-37)9-10-26(25)38(27)30(21-7-5-4-6-8-21)22-11-13-41-14-12-22/h4-10,15-17,22,30,40H,11-14,18-19H2,1-3H3
InChIKeyNGKZGBROZOETRN-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.52
Rot. Bonds5

About [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (PubChem CID 118196414) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
PubChem CID118196414
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCc1nnn(C)c1-c1cnc2c3cc(C(=O)N4CC(C)(O)C4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H34N6O3/c1-20-29(36(3)35-34-20)24-16-27-28(33-17-24)25-15-23(31(39)37-18-32(2,40)19-37)9-10-26(25)38(27)30(21-7-5-4-6-8-21)22-11-13-41-14-12-22/h4-10,15-17,22,30,40H,11-14,18-19H2,1-3H3
InChIKeyNGKZGBROZOETRN-UHFFFAOYSA-N
XLogP4.52
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone with MolForge

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Related Compounds

N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[(1-methylindazol-5-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 122186858
5-[7-(3-Fluoroazetidine-1-carbonyl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118196327
US10112941, Example 414
CID 118196584
US10112941, Example 428
CID 118196591
US10112941, Example 460
CID 118201211
5-[8-(3-Fluoroazetidine-1-carbonyl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118201291
US10112941, Example 153
CID 118196360
1-[3-(dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]ethan-1-one
CID 118196440
N-cyclopropyl-3-(dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indole-9-carboxamide
CID 118196491
US10112941, Example 255
CID 118196612
US10112941, Example 429
CID 118196729
US10174024, Example 5
CID 122689861

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The IUPAC name of [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (CID 118196414) is [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.
What is the SMILES notation for [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The canonical SMILES for [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is Cc1nnn(C)c1-c1cnc2c3cc(C(=O)N4CC(C)(O)C4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The InChIKey is NGKZGBROZOETRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-20-29(36(3)35-34-20)24-16-27-28(33-17-24)25-15-23(31(39)37-18-32(2,40)19-37)9-10-26(25)38(27)30(21-7-5-4-6-8-21)22-11-13-41-14-12-22/h4-10,15-17,22,30,40H,11-14,18-19H2,1-3H3.
What are the key properties of [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone has a molecular weight of 550.66 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 118196414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).