3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

C33H38N4O4 — CID 42678519

About 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (PubChem CID 42678519) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 42678519
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
• SMILES: COc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C)cc4)CC3)c(C(=O)N3CCCCC3)c2)c1
• InChI: InChI=1S/C33H38N4O4/c1-24-10-12-25(13-11-24)32(39)37-19-7-18-35(20-21-37)30-15-14-27(23-29(30)33(40)36-16-4-3-5-17-36)34-31(38)26-8-6-9-28(22-26)41-2/h6,8-15,22-23H,3-5,7,16-21H2,1-2H3,(H,34,38)
• InChIKey: MIPHGYGYJYHCHU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (CID 42678519) is 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The canonical SMILES for 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C)cc4)CC3)c(C(=O)N3CCCCC3)c2)c1.

What is the InChIKey of 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The InChIKey is MIPHGYGYJYHCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-24-10-12-25(13-11-24)32(39)37-19-7-18-35(20-21-37)30-15-14-27(23-29(30)33(40)36-16-4-3-5-17-36)34-31(38)26-8-6-9-28(22-26)41-2/h6,8-15,22-23H,3-5,7,16-21H2,1-2H3,(H,34,38).

What are the key properties of 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide has a molecular weight of 554.69 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 42678519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).