N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

C45H41N5O4S — CID 159757281

About N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 159757281) has the molecular formula C45H41N5O4S and a molecular weight of 747.92 g/mol. Its IUPAC name is N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
• PubChem CID: 159757281
• Molecular Formula: C45H41N5O4S
• Molecular Weight: 747.92 g/mol
• Exact Mass: 747.29
• IUPAC Name: N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
• SMILES: [C-]#[N+]c1cccc(C)c1CC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1)CC2
• InChI: InChI=1S/C45H41N5O4S/c1-28-7-5-11-37(46-2)34(28)25-39(51)40-24-31-17-20-50(38-12-4-3-9-33(38)41(31)55-40)44(53)29-13-15-32(16-14-29)47-43(52)35-23-30-8-6-10-36(30)48-42(35)49-26-45(27-49)18-21-54-22-19-45/h3-5,7,9,11-16,23-24H,6,8,10,17-22,25-27H2,1H3,(H,47,52)
• InChIKey: NEKUPJBHQANBES-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 96.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?

The IUPAC name of N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (CID 159757281) is N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is [C-]#[N+]c1cccc(C)c1CC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1)CC2.

What is the InChIKey of N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?

The InChIKey is NEKUPJBHQANBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N5O4S/c1-28-7-5-11-37(46-2)34(28)25-39(51)40-24-31-17-20-50(38-12-4-3-9-33(38)41(31)55-40)44(53)29-13-15-32(16-14-29)47-43(52)35-23-30-8-6-10-36(30)48-42(35)49-26-45(27-49)18-21-54-22-19-45/h3-5,7,9,11-16,23-24H,6,8,10,17-22,25-27H2,1H3,(H,47,52).

What are the key properties of N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?

N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide has a molecular weight of 747.92 g/mol, XLogP of 8.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2-isocyano-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 159757281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).