1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone

C29H31N5O2S — CID 11237614

About 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone

1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone (PubChem CID 11237614) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone
• PubChem CID: 11237614
• Molecular Formula: C29H31N5O2S
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.22
• IUPAC Name: 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone
• SMILES: CC(=O)c1cc([C@]23C[C@H]2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)ccc1O
• InChI: InChI=1S/C29H31N5O2S/c1-18-8-10-22-23(6-4-7-25(22)30-18)27-31-32-28(33(27)3)37-13-5-12-34-16-21-15-29(21,17-34)20-9-11-26(36)24(14-20)19(2)35/h4,6-11,14,21,36H,5,12-13,15-17H2,1-3H3/t21-,29+/m0/s1
• InChIKey: HSORSBPOHUZXNY-KCWXNJEJSA-N
• XLogP: 5.00
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

The IUPAC name of 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone (CID 11237614) is 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone is CC(=O)c1cc([C@]23C[C@H]2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)ccc1O.

What is the InChIKey of 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

The InChIKey is HSORSBPOHUZXNY-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-18-8-10-22-23(6-4-7-25(22)30-18)27-31-32-28(33(27)3)37-13-5-12-34-16-21-15-29(21,17-34)20-9-11-26(36)24(14-20)19(2)35/h4,6-11,14,21,36H,5,12-13,15-17H2,1-3H3/t21-,29+/m0/s1.

What are the key properties of 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone has a molecular weight of 513.67 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-5-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone is sourced from PubChem (CID 11237614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).