4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol

C33H37FN6O2 — CID 138374960

About 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol

4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol (PubChem CID 138374960) has the molecular formula C33H37FN6O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol
• PubChem CID: 138374960
• Molecular Formula: C33H37FN6O2
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.30
• IUPAC Name: 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(C4(O)CCN(C)CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C33H37FN6O2/c1-21-30(39(3)37-36-21)24-19-27-29(35-20-24)25-9-10-26(33(41)13-15-38(2)16-14-33)28(34)32(25)40(27)31(22-7-5-4-6-8-22)23-11-17-42-18-12-23/h4-10,19-20,23,31,41H,11-18H2,1-3H3/t31-/m1/s1
• InChIKey: MAGSTEJYSXTSDD-WJOKGBTCSA-N
• XLogP: 5.36
• TPSA: 81.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol?

The IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol (CID 138374960) is 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol.

What is the SMILES notation for 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol?

The canonical SMILES for 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol is Cc1nnn(C)c1-c1cnc2c3ccc(C4(O)CCN(C)CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol?

The InChIKey is MAGSTEJYSXTSDD-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-21-30(39(3)37-36-21)24-19-27-29(35-20-24)25-9-10-26(33(41)13-15-38(2)16-14-33)28(34)32(25)40(27)31(22-7-5-4-6-8-22)23-11-17-42-18-12-23/h4-10,19-20,23,31,41H,11-18H2,1-3H3/t31-/m1/s1.

What are the key properties of 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol?

4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol has a molecular weight of 568.70 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 138374960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).