N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide

C38H38Cl2N4O3 — CID 58579123

About N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide

N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide (PubChem CID 58579123) has the molecular formula C38H38Cl2N4O3 and a molecular weight of 669.65 g/mol. Its IUPAC name is N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide
• PubChem CID: 58579123
• Molecular Formula: C38H38Cl2N4O3
• Molecular Weight: 669.65 g/mol
• Exact Mass: 668.23
• IUPAC Name: N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide
• SMILES: O=C(N(Cc1ccccc1)Cc1ccccc1)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C38H38Cl2N4O3/c39-33-14-9-15-34(37(33)40)42-23-21-41(22-24-42)20-7-8-25-47-32-18-16-31-17-19-36(45)44(35(31)26-32)38(46)43(27-29-10-3-1-4-11-29)28-30-12-5-2-6-13-30/h1-6,9-19,26H,7-8,20-25,27-28H2
• InChIKey: GMHJZBUQOAXCMK-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 58.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide?

The IUPAC name of N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide (CID 58579123) is N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide.

What is the SMILES notation for N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide?

The canonical SMILES for N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide is O=C(N(Cc1ccccc1)Cc1ccccc1)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide?

The InChIKey is GMHJZBUQOAXCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N4O3/c39-33-14-9-15-34(37(33)40)42-23-21-41(22-24-42)20-7-8-25-47-32-18-16-31-17-19-36(45)44(35(31)26-32)38(46)43(27-29-10-3-1-4-11-29)28-30-12-5-2-6-13-30/h1-6,9-19,26H,7-8,20-25,27-28H2.

What are the key properties of N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide?

N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide has a molecular weight of 669.65 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide is sourced from PubChem (CID 58579123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).