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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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).