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

C29H28ClN3O4 — CID 5277713

IUPACN-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)ccc32)cc1
InChIInChI=1S/C29H28ClN3O4/c1-36-24-9-7-23(8-10-24)33-19-26(29(35)31-17-20-2-5-22(30)6-3-20)28(34)25-16-21(4-11-27(25)33)18-32-12-14-37-15-13-32/h2-11,16,19H,12-15,17-18H2,1H3,(H,31,35)
InChIKeyRWQPDVMWPURHKQ-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.41
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide (PubChem CID 5277713) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
PubChem CID5277713
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)ccc32)cc1
InChIInChI=1S/C29H28ClN3O4/c1-36-24-9-7-23(8-10-24)33-19-26(29(35)31-17-20-2-5-22(30)6-3-20)28(34)25-16-21(4-11-27(25)33)18-32-12-14-37-15-13-32/h2-11,16,19H,12-15,17-18H2,1H3,(H,31,35)
InChIKeyRWQPDVMWPURHKQ-UHFFFAOYSA-N
XLogP4.41
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5277731
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
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]-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-bromo-5-methoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17473474
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]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide
CID 10210317
[6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate
CID 174452435
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
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide
CID 10165572

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide (CID 5277713) is N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide is COc1ccc(-n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)ccc32)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is RWQPDVMWPURHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-36-24-9-7-23(8-10-24)33-19-26(29(35)31-17-20-2-5-22(30)6-3-20)28(34)25-16-21(4-11-27(25)33)18-32-12-14-37-15-13-32/h2-11,16,19H,12-15,17-18H2,1H3,(H,31,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 5277713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).