N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide

C30H30N2O — CID 92703985

About N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide

N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide (PubChem CID 92703985) has the molecular formula C30H30N2O and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
• PubChem CID: 92703985
• Molecular Formula: C30H30N2O
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.24
• IUPAC Name: N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
• SMILES: C[C@H](NC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)c1ccccc1
• InChI: InChI=1S/C30H30N2O/c1-22(23-11-5-2-6-12-23)31-30(33)25-17-19-27(20-18-25)32-28-16-10-4-9-15-26(28)21-29(32)24-13-7-3-8-14-24/h2-3,5-8,11-14,17-22H,4,9-10,15-16H2,1H3,(H,31,33)/t22-/m0/s1
• InChIKey: WUPXLSGYZOMEFU-QFIPXVFZSA-N
• XLogP: 6.90
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?

The IUPAC name of N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide (CID 92703985) is N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide.

What is the SMILES notation for N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?

The canonical SMILES for N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide is C[C@H](NC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)c1ccccc1.

What is the InChIKey of N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?

The InChIKey is WUPXLSGYZOMEFU-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30N2O/c1-22(23-11-5-2-6-12-23)31-30(33)25-17-19-27(20-18-25)32-28-16-10-4-9-15-26(28)21-29(32)24-13-7-3-8-14-24/h2-3,5-8,11-14,17-22H,4,9-10,15-16H2,1H3,(H,31,33)/t22-/m0/s1.

What are the key properties of N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?

N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide has a molecular weight of 434.58 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide is sourced from PubChem (CID 92703985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).