N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide

C32H38N6O4 — CID 23731943

About N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 23731943) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 23731943
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide
• SMILES: COc1ccc(CC(=O)N2CCCN(c3ccc(C(=O)N4CCCNCC4)cc3NC(=O)c3cccnc3)CC2)cc1
• InChI: InChI=1S/C32H38N6O4/c1-42-27-9-6-24(7-10-27)21-30(39)37-17-4-16-36(19-20-37)29-11-8-25(32(41)38-15-3-13-33-14-18-38)22-28(29)35-31(40)26-5-2-12-34-23-26/h2,5-12,22-23,33H,3-4,13-21H2,1H3,(H,35,40)
• InChIKey: HDUVOXYYLVUEPG-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide (CID 23731943) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide is COc1ccc(CC(=O)N2CCCN(c3ccc(C(=O)N4CCCNCC4)cc3NC(=O)c3cccnc3)CC2)cc1.

What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is HDUVOXYYLVUEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-42-27-9-6-24(7-10-27)21-30(39)37-17-4-16-36(19-20-37)29-11-8-25(32(41)38-15-3-13-33-14-18-38)22-28(29)35-31(40)26-5-2-12-34-23-26/h2,5-12,22-23,33H,3-4,13-21H2,1H3,(H,35,40).

What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide?

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23731943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).