N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide

C40H38N6O4S — CID 137391690

About N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide

N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide (PubChem CID 137391690) has the molecular formula C40H38N6O4S and a molecular weight of 698.85 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide
• PubChem CID: 137391690
• Molecular Formula: C40H38N6O4S
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.27
• IUPAC Name: N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4sc(C(=O)Nc5ccccc5N)cc4-c4ccccc43)cc2)c1
• InChI: InChI=1S/C40H38N6O4S/c1-25-20-30(36(42-22-25)45-23-40(24-45)15-18-50-19-16-40)37(47)43-27-12-10-26(11-13-27)39(49)46-17-14-34-29(28-6-2-5-9-33(28)46)21-35(51-34)38(48)44-32-8-4-3-7-31(32)41/h2-13,20-22H,14-19,23-24,41H2,1H3,(H,43,47)(H,44,48)
• InChIKey: WTZYAOMWPYSHIY-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide (CID 137391690) is N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4sc(C(=O)Nc5ccccc5N)cc4-c4ccccc43)cc2)c1.

What is the InChIKey of N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide?

The InChIKey is WTZYAOMWPYSHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6O4S/c1-25-20-30(36(42-22-25)45-23-40(24-45)15-18-50-19-16-40)37(47)43-27-12-10-26(11-13-27)39(49)46-17-14-34-29(28-6-2-5-9-33(28)46)21-35(51-34)38(48)44-32-8-4-3-7-31(32)41/h2-13,20-22H,14-19,23-24,41H2,1H3,(H,43,47)(H,44,48).

What are the key properties of N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide?

N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide has a molecular weight of 698.85 g/mol, XLogP of 7.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137391690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).