benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate

C43H56N6O5 — CID 71084739

About benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate

benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate (PubChem CID 71084739) has the molecular formula C43H56N6O5 and a molecular weight of 736.96 g/mol. Its IUPAC name is benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate
• PubChem CID: 71084739
• Molecular Formula: C43H56N6O5
• Molecular Weight: 736.96 g/mol
• Exact Mass: 736.43
• IUPAC Name: benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate
• SMILES: CCCCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)NCCCN3CCN(C)CC3)c2c1
• InChI: InChI=1S/C43H56N6O5/c1-4-5-12-32-16-21-38-36(29-32)37(30-40(46-38)34-17-19-35(53-3)20-18-34)41(50)47-39(42(51)44-23-11-24-49-27-25-48(2)26-28-49)15-9-10-22-45-43(52)54-31-33-13-7-6-8-14-33/h6-8,13-14,16-21,29-30,39H,4-5,9-12,15,22-28,31H2,1-3H3,(H,44,51)(H,45,52)(H,47,50)
• InChIKey: HZDWLJBCJRXMEL-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate (CID 71084739) is benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate is CCCCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)NCCCN3CCN(C)CC3)c2c1.

What is the InChIKey of benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate?

The InChIKey is HZDWLJBCJRXMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N6O5/c1-4-5-12-32-16-21-38-36(29-32)37(30-40(46-38)34-17-19-35(53-3)20-18-34)41(50)47-39(42(51)44-23-11-24-49-27-25-48(2)26-28-49)15-9-10-22-45-43(52)54-31-33-13-7-6-8-14-33/h6-8,13-14,16-21,29-30,39H,4-5,9-12,15,22-28,31H2,1-3H3,(H,44,51)(H,45,52)(H,47,50).

What are the key properties of benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate?

benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate has a molecular weight of 736.96 g/mol, XLogP of 6.20, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 71084739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).