2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone

C31H38N4O2 — CID 70311294

About 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone

2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone (PubChem CID 70311294) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone
• PubChem CID: 70311294
• Molecular Formula: C31H38N4O2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.30
• IUPAC Name: 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone
• SMILES: CC(C)C[C@H]1C=C(CC(=O)c2ncn(-c3cccc(N4CCOCC4)c3)c2-c2ccccc2)CCNC1
• InChI: InChI=1S/C31H38N4O2/c1-23(2)17-25-18-24(11-12-32-21-25)19-29(36)30-31(26-7-4-3-5-8-26)35(22-33-30)28-10-6-9-27(20-28)34-13-15-37-16-14-34/h3-10,18,20,22-23,25,32H,11-17,19,21H2,1-2H3/t25-/m0/s1
• InChIKey: GLZYKVBUAKGVRT-VWLOTQADSA-N
• XLogP: 5.53
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone?

The IUPAC name of 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone (CID 70311294) is 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone.

What is the SMILES notation for 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone?

The canonical SMILES for 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone is CC(C)C[C@H]1C=C(CC(=O)c2ncn(-c3cccc(N4CCOCC4)c3)c2-c2ccccc2)CCNC1.

What is the InChIKey of 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone?

The InChIKey is GLZYKVBUAKGVRT-VWLOTQADSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-23(2)17-25-18-24(11-12-32-21-25)19-29(36)30-31(26-7-4-3-5-8-26)35(22-33-30)28-10-6-9-27(20-28)34-13-15-37-16-14-34/h3-10,18,20,22-23,25,32H,11-17,19,21H2,1-2H3/t25-/m0/s1.

What are the key properties of 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone?

2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone has a molecular weight of 498.67 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-6-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]ethanone is sourced from PubChem (CID 70311294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).