[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate

C32H33N3O3 — CID 172917665

About [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate

[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate (PubChem CID 172917665) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate.

Molecular Properties

• Compound Name: [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate
• PubChem CID: 172917665
• Molecular Formula: C32H33N3O3
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.25
• IUPAC Name: [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate
• SMILES: CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(=O)N3CCC4CC4CC3)ccc21
• InChI: InChI=1S/C32H33N3O3/c1-4-35-29-11-9-22(21(3)33-38-32(37)34-15-13-23-17-24(23)14-16-34)18-27(29)28-19-25(10-12-30(28)35)31(36)26-8-6-5-7-20(26)2/h5-12,18-19,23-24H,4,13-17H2,1-3H3/b33-21+
• InChIKey: MGJDARIUUIWLBK-QNKGDIEWSA-N
• XLogP: 6.95
• TPSA: 63.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate?

The IUPAC name of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate (CID 172917665) is [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate.

What is the SMILES notation for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate?

The canonical SMILES for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(=O)N3CCC4CC4CC3)ccc21.

What is the InChIKey of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate?

The InChIKey is MGJDARIUUIWLBK-QNKGDIEWSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-4-35-29-11-9-22(21(3)33-38-32(37)34-15-13-23-17-24(23)14-16-34)18-27(29)28-19-25(10-12-30(28)35)31(36)26-8-6-5-7-20(26)2/h5-12,18-19,23-24H,4,13-17H2,1-3H3/b33-21+.

What are the key properties of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate?

[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate is sourced from PubChem (CID 172917665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).