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

C37H38N6O3S — CID 72725519

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

N-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 72725519) has the molecular formula C37H38N6O3S and a molecular weight of 646.82 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 72725519
• Molecular Formula: C37H38N6O3S
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.27
• IUPAC Name: N-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: CN1CC2(CCN(c3ncccc3C(=O)Nc3ccc(C(=O)N4CCc5cc(C(=O)NC6CC6)sc5-c5ccccc54)cc3)CC2)C1
• InChI: InChI=1S/C37H38N6O3S/c1-41-22-37(23-41)15-19-42(20-16-37)33-29(6-4-17-38-33)34(44)39-26-10-8-24(9-11-26)36(46)43-18-14-25-21-31(35(45)40-27-12-13-27)47-32(25)28-5-2-3-7-30(28)43/h2-11,17,21,27H,12-16,18-20,22-23H2,1H3,(H,39,44)(H,40,45)
• InChIKey: CRQBONWQODBTFP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 72725519) is N-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for N-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is CN1CC2(CCN(c3ncccc3C(=O)Nc3ccc(C(=O)N4CCc5cc(C(=O)NC6CC6)sc5-c5ccccc54)cc3)CC2)C1.

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

The InChIKey is CRQBONWQODBTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O3S/c1-41-22-37(23-41)15-19-42(20-16-37)33-29(6-4-17-38-33)34(44)39-26-10-8-24(9-11-26)36(46)43-18-14-25-21-31(35(45)40-27-12-13-27)47-32(25)28-5-2-3-7-30(28)43/h2-11,17,21,27H,12-16,18-20,22-23H2,1H3,(H,39,44)(H,40,45).

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

N-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 646.82 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 72725519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).