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

C32H38N6O4 — CID 23995738

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

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 23995738) 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-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 23995738
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)Nc2cc(C(=O)N3CCCNCC3)ccc2N2CCCN(C(=O)c3cccnc3)CC2)cc1
• InChI: InChI=1S/C32H38N6O4/c1-42-27-9-6-24(7-10-27)21-30(39)35-28-22-25(31(40)37-15-3-13-33-14-18-37)8-11-29(28)36-16-4-17-38(20-19-36)32(41)26-5-2-12-34-23-26/h2,5-12,22-23,33H,3-4,13-21H2,1H3,(H,35,39)
• InChIKey: HQXKICLHBQPAQW-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-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide (CID 23995738) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2cc(C(=O)N3CCCNCC3)ccc2N2CCCN(C(=O)c3cccnc3)CC2)cc1.

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

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

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

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide 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-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 23995738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).