N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C35H33N7O3S — CID 118885537

About N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 118885537) has the molecular formula C35H33N7O3S and a molecular weight of 631.76 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 118885537
• Molecular Formula: C35H33N7O3S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.24
• IUPAC Name: N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cn1ccnc1CNC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(NC(=O)c3cccnc3N3CCCC3)c1)CC2
• InChI: InChI=1S/C35H33N7O3S/c1-40-19-15-36-30(40)22-38-34(44)29-21-23-13-18-42(28-12-3-2-10-26(28)31(23)46-29)35(45)24-8-6-9-25(20-24)39-33(43)27-11-7-14-37-32(27)41-16-4-5-17-41/h2-3,6-12,14-15,19-21H,4-5,13,16-18,22H2,1H3,(H,38,44)(H,39,43)
• InChIKey: JHWSAOZWKFIFRB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 118885537) is N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cn1ccnc1CNC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(NC(=O)c3cccnc3N3CCCC3)c1)CC2.

What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is JHWSAOZWKFIFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O3S/c1-40-19-15-36-30(40)22-38-34(44)29-21-23-13-18-42(28-12-3-2-10-26(28)31(23)46-29)35(45)24-8-6-9-25(20-24)39-33(43)27-11-7-14-37-32(27)41-16-4-5-17-41/h2-3,6-12,14-15,19-21H,4-5,13,16-18,22H2,1H3,(H,38,44)(H,39,43).

What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 631.76 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-methylimidazol-2-yl)methyl]-6-[3-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 118885537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).