8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

C36H35FN6O — CID 138374956

About 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (PubChem CID 138374956) has the molecular formula C36H35FN6O and a molecular weight of 586.72 g/mol. Its IUPAC name is 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
• PubChem CID: 138374956
• Molecular Formula: C36H35FN6O
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.29
• IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3cc(N4CCc5ccccc5C4)ccc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C36H35FN6O/c1-23-35(41(2)40-39-23)28-19-33-34(38-21-28)31-20-30(42-16-13-24-5-3-4-6-27(24)22-42)11-12-32(31)43(33)36(26-14-17-44-18-15-26)25-7-9-29(37)10-8-25/h3-12,19-21,26,36H,13-18,22H2,1-2H3/t36-/m1/s1
• InChIKey: AWCDIVXYEKFDDN-PSXMRANNSA-N
• XLogP: 7.01
• TPSA: 61.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?

The IUPAC name of 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (CID 138374956) is 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.

What is the SMILES notation for 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?

The canonical SMILES for 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3cc(N4CCc5ccccc5C4)ccc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.

What is the InChIKey of 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?

The InChIKey is AWCDIVXYEKFDDN-PSXMRANNSA-N. The full InChI is InChI=1S/C36H35FN6O/c1-23-35(41(2)40-39-23)28-19-33-34(38-21-28)31-20-30(42-16-13-24-5-3-4-6-27(24)22-42)11-12-32(31)43(33)36(26-14-17-44-18-15-26)25-7-9-29(37)10-8-25/h3-12,19-21,26,36H,13-18,22H2,1-2H3/t36-/m1/s1.

What are the key properties of 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?

8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole has a molecular weight of 586.72 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 138374956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).