1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile

C27H22ClN5O2 — CID 59699648

IUPAC1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cccnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H22ClN5O2/c28-21-10-8-20(9-11-21)26(34)32-15-13-31(14-16-32)24-22-7-4-12-30-25(22)33(27(35)23(24)17-29)18-19-5-2-1-3-6-19/h1-12H,13-16,18H2
InChIKeyXRKWSPCIIVQZRL-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.93
Rot. Bonds4

About 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile

1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 59699648) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
PubChem CID59699648
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cccnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H22ClN5O2/c28-21-10-8-20(9-11-21)26(34)32-15-13-31(14-16-32)24-22-7-4-12-30-25(22)33(27(35)23(24)17-29)18-19-5-2-1-3-6-19/h1-12H,13-16,18H2
InChIKeyXRKWSPCIIVQZRL-UHFFFAOYSA-N
XLogP3.93
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195
azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 162306393
4-(4-acetylpiperazin-1-yl)-1-benzyl-6-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile
CID 143011038
1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(2H-thiopyran-6-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carbonitrile
CID 143011061
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile
CID 58799186
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 58799173
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543745
4-benzyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021557
4-benzyl-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021537
6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
CID 58799234
1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543755
1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 159043622

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 59699648) is 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is N#Cc1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cccnc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?
The InChIKey is XRKWSPCIIVQZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c28-21-10-8-20(9-11-21)26(34)32-15-13-31(14-16-32)24-22-7-4-12-30-25(22)33(27(35)23(24)17-29)18-19-5-2-1-3-6-19/h1-12H,13-16,18H2.
What are the key properties of 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 483.96 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 59699648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).