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

C43H42N4O4S — CID 159988276

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

5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 159988276) has the molecular formula C43H42N4O4S and a molecular weight of 710.90 g/mol. Its IUPAC name is 5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 159988276
• Molecular Formula: C43H42N4O4S
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.29
• IUPAC Name: 5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1ccccc1CC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc(C)c(C)nc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C43H42N4O4S/c1-27-8-4-5-9-31(27)23-37(48)38-24-32-16-19-47(36-11-7-6-10-34(36)39(32)52-38)42(50)30-12-14-33(15-13-30)45-41(49)35-22-28(2)29(3)44-40(35)46-25-43(26-46)17-20-51-21-18-43/h4-15,22,24H,16-21,23,25-26H2,1-3H3,(H,45,49)
• InChIKey: OGPOTFJHHCUIKB-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.90
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 159988276) is 5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

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

The canonical SMILES for 5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1ccccc1CC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc(C)c(C)nc3N3CC4(CCOCC4)C3)cc1)CC2.

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

The InChIKey is OGPOTFJHHCUIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N4O4S/c1-27-8-4-5-9-31(27)23-37(48)38-24-32-16-19-47(36-11-7-6-10-34(36)39(32)52-38)42(50)30-12-14-33(15-13-30)45-41(49)35-22-28(2)29(3)44-40(35)46-25-43(26-46)17-20-51-21-18-43/h4-15,22,24H,16-21,23,25-26H2,1-3H3,(H,45,49).

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

5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 710.90 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 159988276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).