1-[2-methoxy-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

C30H33N5O2S — CID 11752859

About 1-[2-methoxy-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-methoxy-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 11752859) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 1-[2-methoxy-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-methoxy-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: 11752859
• Molecular Formula: C30H33N5O2S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.24
• IUPAC Name: 1-[2-methoxy-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: COc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1C(C)=O
• InChI: InChI=1S/C30H33N5O2S/c1-19-9-11-23-24(7-5-8-26(23)31-19)28-32-33-29(34(28)3)38-14-6-13-35-17-22-16-30(22,18-35)21-10-12-27(37-4)25(15-21)20(2)36/h5,7-12,15,22H,6,13-14,16-18H2,1-4H3/t22-,30+/m0/s1
• InChIKey: WWMANSPKRWDTJQ-SMSORMJASA-N
• XLogP: 5.31
• TPSA: 73.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
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-methoxy-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-methoxy-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 11752859) is 1-[2-methoxy-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-methoxy-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-methoxy-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 COc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1C(C)=O.

What is the InChIKey of 1-[2-methoxy-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 WWMANSPKRWDTJQ-SMSORMJASA-N. The full InChI is InChI=1S/C30H33N5O2S/c1-19-9-11-23-24(7-5-8-26(23)31-19)28-32-33-29(34(28)3)38-14-6-13-35-17-22-16-30(22,18-35)21-10-12-27(37-4)25(15-21)20(2)36/h5,7-12,15,22H,6,13-14,16-18H2,1-4H3/t22-,30+/m0/s1.

What are the key properties of 1-[2-methoxy-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-methoxy-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 527.69 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-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 11752859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).