6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile

C25H25Cl2N5O2 — CID 58799234

IUPAC6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
SMILESCN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C25H25Cl2N5O2/c1-29(2)9-14-32-22-8-7-19(27)15-20(22)23(21(16-28)25(32)34)30-10-12-31(13-11-30)24(33)17-3-5-18(26)6-4-17/h3-8,15H,9-14H2,1-2H3
InChIKeyWPJRPVSJUVNABB-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.70
Rot. Bonds5

About 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile

6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile (PubChem CID 58799234) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
PubChem CID58799234
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
SMILESCN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C25H25Cl2N5O2/c1-29(2)9-14-32-22-8-7-19(27)15-20(22)23(21(16-28)25(32)34)30-10-12-31(13-11-30)24(33)17-3-5-18(26)6-4-17/h3-8,15H,9-14H2,1-2H3
InChIKeyWPJRPVSJUVNABB-UHFFFAOYSA-N
XLogP3.70
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile (CID 58799234) is 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile is CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile?
The InChIKey is WPJRPVSJUVNABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-29(2)9-14-32-22-8-7-19(27)15-20(22)23(21(16-28)25(32)34)30-10-12-31(13-11-30)24(33)17-3-5-18(26)6-4-17/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile?
6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 498.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 58799234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).