6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile

C22H21ClN4O — CID 71171374

IUPAC6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile
SMILESCc1ccc(Cn2c(=O)c(C#N)c(N3CCNCC3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H21ClN4O/c1-15-2-4-16(5-3-15)14-27-20-7-6-17(23)12-18(20)21(19(13-24)22(27)28)26-10-8-25-9-11-26/h2-7,12,25H,8-11,14H2,1H3
InChIKeyDVTCPPLUYPIDIA-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.29
Rot. Bonds3

About 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile

6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile (PubChem CID 71171374) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile
PubChem CID71171374
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile
SMILESCc1ccc(Cn2c(=O)c(C#N)c(N3CCNCC3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H21ClN4O/c1-15-2-4-16(5-3-15)14-27-20-7-6-17(23)12-18(20)21(19(13-24)22(27)28)26-10-8-25-9-11-26/h2-7,12,25H,8-11,14H2,1H3
InChIKeyDVTCPPLUYPIDIA-UHFFFAOYSA-N
XLogP3.29
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile;hydrochloride
CID 70874272
4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile;4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 159228811
6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
CID 58799234
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195
2-chloro-1-[(4-fluorophenyl)methyl]-5-methylindole-3-carbonitrile
CID 82268508
1-(3,6-dichlorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-one
CID 69283365
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 58799173
6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
CID 71154911
1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 89052513
1-ethyl-6-methyl-2-piperazin-1-ylindole-3-carbonitrile
CID 58039084
5-[2-(4-chlorophenyl)acetyl]-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117970
1-benzyl-6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-piperidin-1-ylquinolin-2-one
CID 59655017

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile (CID 71171374) is 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile is Cc1ccc(Cn2c(=O)c(C#N)c(N3CCNCC3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile?
The InChIKey is DVTCPPLUYPIDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-15-2-4-16(5-3-15)14-27-20-7-6-17(23)12-18(20)21(19(13-24)22(27)28)26-10-8-25-9-11-26/h2-7,12,25H,8-11,14H2,1H3.
What are the key properties of 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile?
6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile has a molecular weight of 392.89 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-methylphenyl)methyl]-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile is sourced from PubChem (CID 71171374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).