N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C31H30N4O3S — CID 130248500

About N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248500) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248500
• Molecular Formula: C31H30N4O3S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: COc1ccccc1CN(C)c1cccc(C(=O)N2CCc3cc(C(=O)NC4CC4)sc3-c3ccccc32)n1
• InChI: InChI=1S/C31H30N4O3S/c1-34(19-21-8-3-6-12-26(21)38-2)28-13-7-10-24(33-28)31(37)35-17-16-20-18-27(30(36)32-22-14-15-22)39-29(20)23-9-4-5-11-25(23)35/h3-13,18,22H,14-17,19H2,1-2H3,(H,32,36)
• InChIKey: YSXBKRSKKNNZCE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248500) is N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is COc1ccccc1CN(C)c1cccc(C(=O)N2CCc3cc(C(=O)NC4CC4)sc3-c3ccccc32)n1.

What is the InChIKey of N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is YSXBKRSKKNNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-34(19-21-8-3-6-12-26(21)38-2)28-13-7-10-24(33-28)31(37)35-17-16-20-18-27(30(36)32-22-14-15-22)39-29(20)23-9-4-5-11-25(23)35/h3-13,18,22H,14-17,19H2,1-2H3,(H,32,36).

What are the key properties of N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[6-[(2-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).