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

C31H32N6O3 — CID 118196729

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

[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 118196729) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 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-hydroxyazetidin-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-hydroxyazetidin-1-yl)methanone
• PubChem CID: 118196729
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxyazetidin-1-yl)methanone
• SMILES: Cc1nnn(C)c1-c1cnc2c3cc(C(=O)N4CC(O)C4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H32N6O3/c1-19-29(35(2)34-33-19)23-15-27-28(32-16-23)25-14-22(31(39)36-17-24(38)18-36)8-9-26(25)37(27)30(20-6-4-3-5-7-20)21-10-12-40-13-11-21/h3-9,14-16,21,24,30,38H,10-13,17-18H2,1-2H3
• InChIKey: SEKUXPASLLUZAO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-hydroxyazetidin-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-hydroxyazetidin-1-yl)methanone (CID 118196729) is [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxyazetidin-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-hydroxyazetidin-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-hydroxyazetidin-1-yl)methanone is Cc1nnn(C)c1-c1cnc2c3cc(C(=O)N4CC(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-hydroxyazetidin-1-yl)methanone?

The InChIKey is SEKUXPASLLUZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-19-29(35(2)34-33-19)23-15-27-28(32-16-23)25-14-22(31(39)36-17-24(38)18-36)8-9-26(25)37(27)30(20-6-4-3-5-7-20)21-10-12-40-13-11-21/h3-9,14-16,21,24,30,38H,10-13,17-18H2,1-2H3.

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-hydroxyazetidin-1-yl)methanone?

[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 536.64 g/mol, XLogP of 4.13, 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-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 118196729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).