4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile

C26H28ClN5O2 — CID 58799186

IUPAC4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile
SMILESCN(C)CCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C26H28ClN5O2/c1-29(2)12-5-13-32-23-7-4-3-6-21(23)24(22(18-28)26(32)34)30-14-16-31(17-15-30)25(33)19-8-10-20(27)11-9-19/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyLXTKMTCIAVUQDN-UHFFFAOYSA-N
MW478.00 g/mol
LogP3.44
Rot. Bonds6

About 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile

4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile (PubChem CID 58799186) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile
PubChem CID58799186
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile
SMILESCN(C)CCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C26H28ClN5O2/c1-29(2)12-5-13-32-23-7-4-3-6-21(23)24(22(18-28)26(32)34)30-14-16-31(17-15-30)25(33)19-8-10-20(27)11-9-19/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyLXTKMTCIAVUQDN-UHFFFAOYSA-N
XLogP3.44
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile (CID 58799186) is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile is CN(C)CCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc21.
What is the InChIKey of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile?
The InChIKey is LXTKMTCIAVUQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-29(2)12-5-13-32-23-7-4-3-6-21(23)24(22(18-28)26(32)34)30-14-16-31(17-15-30)25(33)19-8-10-20(27)11-9-19/h3-4,6-11H,5,12-17H2,1-2H3.
What are the key properties of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile?
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 478.00 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 58799186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).