4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide

C33H38N4O3 — CID 155207725

About 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide

4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide (PubChem CID 155207725) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide
• PubChem CID: 155207725
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide
• SMILES: CC(CCC(=O)NC=O)N1C(=O)c2cccc3c(Cc4ccc(CN5CCN(CC6CC6)CC5)cc4)ccc1c23
• InChI: InChI=1S/C33H38N4O3/c1-23(5-14-31(39)34-22-38)37-30-13-12-27(28-3-2-4-29(32(28)30)33(37)40)19-24-6-8-25(9-7-24)20-35-15-17-36(18-16-35)21-26-10-11-26/h2-4,6-9,12-13,22-23,26H,5,10-11,14-21H2,1H3,(H,34,38,39)
• InChIKey: CUMVFKTWEHGDSN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide?

The IUPAC name of 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide (CID 155207725) is 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide.

What is the SMILES notation for 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide?

The canonical SMILES for 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide is CC(CCC(=O)NC=O)N1C(=O)c2cccc3c(Cc4ccc(CN5CCN(CC6CC6)CC5)cc4)ccc1c23.

What is the InChIKey of 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide?

The InChIKey is CUMVFKTWEHGDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-23(5-14-31(39)34-22-38)37-30-13-12-27(28-3-2-4-29(32(28)30)33(37)40)19-24-6-8-25(9-7-24)20-35-15-17-36(18-16-35)21-26-10-11-26/h2-4,6-9,12-13,22-23,26H,5,10-11,14-21H2,1H3,(H,34,38,39).

What are the key properties of 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide?

4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide has a molecular weight of 538.69 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide is sourced from PubChem (CID 155207725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).