N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide

C32H36ClN3O5 — CID 20663999

About N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide (PubChem CID 20663999) has the molecular formula C32H36ClN3O5 and a molecular weight of 578.11 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide
• PubChem CID: 20663999
• Molecular Formula: C32H36ClN3O5
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.23
• IUPAC Name: N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide
• SMILES: CCCOCCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(O)c3ccc(O)cc3)ccc21
• InChI: InChI=1S/C32H36ClN3O5/c1-3-15-41-16-14-36-20-28(32(40)34-18-22-4-9-25(33)10-5-22)31(39)27-17-23(6-13-29(27)36)19-35(2)21-30(38)24-7-11-26(37)12-8-24/h4-13,17,20,30,37-38H,3,14-16,18-19,21H2,1-2H3,(H,34,40)
• InChIKey: PQSCMSIBBPKTOB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 104.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide (CID 20663999) is N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide is CCCOCCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(O)c3ccc(O)cc3)ccc21.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide?

The InChIKey is PQSCMSIBBPKTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O5/c1-3-15-41-16-14-36-20-28(32(40)34-18-22-4-9-25(33)10-5-22)31(39)27-17-23(6-13-29(27)36)19-35(2)21-30(38)24-7-11-26(37)12-8-24/h4-13,17,20,30,37-38H,3,14-16,18-19,21H2,1-2H3,(H,34,40).

What are the key properties of N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide?

N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide has a molecular weight of 578.11 g/mol, XLogP of 4.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide is sourced from PubChem (CID 20663999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).