azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane

C28H36Cl2N6O2 — CID 157422035

IUPACazane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane
SMILESCC.CN(C)CCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.N
InChIInChI=1S/C26H27Cl2N5O2.C2H6.H3N/c1-30(2)10-5-11-33-23-7-4-3-6-19(23)24(20(17-29)26(33)35)31-12-14-32(15-13-31)25(34)18-8-9-21(27)22(28)16-18;1-2;/h3-4,6-9,16H,5,10-15H2,1-2H3;1-2H3;1H3
InChIKeyIKSJDODFQGIUNY-UHFFFAOYSA-N
MW559.54 g/mol
LogP5.28
Rot. Bonds6

About azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane

azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane (PubChem CID 157422035) has the molecular formula C28H36Cl2N6O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane.

Molecular Properties

Compound Nameazane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane
PubChem CID157422035
Molecular FormulaC28H36Cl2N6O2
Molecular Weight559.54 g/mol
Exact Mass558.23
IUPAC Nameazane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane
SMILESCC.CN(C)CCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.N
InChIInChI=1S/C26H27Cl2N5O2.C2H6.H3N/c1-30(2)10-5-11-33-23-7-4-3-6-19(23)24(20(17-29)26(33)35)31-12-14-32(15-13-31)25(34)18-8-9-21(27)22(28)16-18;1-2;/h3-4,6-9,16H,5,10-15H2,1-2H3;1-2H3;1H3
InChIKeyIKSJDODFQGIUNY-UHFFFAOYSA-N
XLogP5.28
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile
CID 58799186
azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 162306393
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 58799173
6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
CID 58799234
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile
CID 58799271
1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 157277047
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195
1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one
CID 157377203
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-iodo-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 159389476
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 161319134
2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081937
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one
CID 23543810

Frequently Asked Questions

What is the IUPAC name of azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane?
The IUPAC name of azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane (CID 157422035) is azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane.
What is the SMILES notation for azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane?
The canonical SMILES for azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane is CC.CN(C)CCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.N.
What is the InChIKey of azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane?
The InChIKey is IKSJDODFQGIUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2.C2H6.H3N/c1-30(2)10-5-11-33-23-7-4-3-6-19(23)24(20(17-29)26(33)35)31-12-14-32(15-13-31)25(34)18-8-9-21(27)22(28)16-18;1-2;/h3-4,6-9,16H,5,10-15H2,1-2H3;1-2H3;1H3.
What are the key properties of azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane?
azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane has a molecular weight of 559.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane is sourced from PubChem (CID 157422035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).