N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide

C32H34ClN3O4 — CID 5277731

IUPACN-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn(-c2cccc(CCCCO)c2)c2ccc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C32H34ClN3O4/c33-26-10-7-24(8-11-26)20-34-32(39)29-22-36(27-6-3-5-23(18-27)4-1-2-15-37)30-12-9-25(19-28(30)31(29)38)21-35-13-16-40-17-14-35/h3,5-12,18-19,22,37H,1-2,4,13-17,20-21H2,(H,34,39)
InChIKeyZALLPCNULVCPCR-UHFFFAOYSA-N
MW560.09 g/mol
LogP4.72
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide (PubChem CID 5277731) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
PubChem CID5277731
Molecular FormulaC32H34ClN3O4
Molecular Weight560.09 g/mol
Exact Mass559.22
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn(-c2cccc(CCCCO)c2)c2ccc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C32H34ClN3O4/c33-26-10-7-24(8-11-26)20-34-32(39)29-22-36(27-6-3-5-23(18-27)4-1-2-15-37)30-12-9-25(19-28(30)31(29)38)21-35-13-16-40-17-14-35/h3,5-12,18-19,22,37H,1-2,4,13-17,20-21H2,(H,34,39)
InChIKeyZALLPCNULVCPCR-UHFFFAOYSA-N
XLogP4.72
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.09
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide
CID 5277712
N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5277713
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278415
N-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 10279169
N-[(4-chlorophenyl)methyl]-2,6-bis(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 46887489
N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxamide
CID 10183521
2-[10-[(4-chlorophenyl)methylcarbamoyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-2-yl]acetic acid
CID 171342021
N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-6-(thiomorpholin-4-ylmethyl)quinoline-3-carboxamide
CID 15516934
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide
CID 10165572
N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 70141193
6-chloro-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 18473163
N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10120156

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide (CID 5277731) is N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn(-c2cccc(CCCCO)c2)c2ccc(CN3CCOCC3)cc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is ZALLPCNULVCPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c33-26-10-7-24(8-11-26)20-34-32(39)29-22-36(27-6-3-5-23(18-27)4-1-2-15-37)30-12-9-25(19-28(30)31(29)38)21-35-13-16-40-17-14-35/h3,5-12,18-19,22,37H,1-2,4,13-17,20-21H2,(H,34,39).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 560.09 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 5277731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).