4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile

C25H23Cl2N5O2 — CID 90213024

IUPAC4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2N5O2/c1-33-23-11-18-21(10-16(23)4-3-7-32-8-5-29-6-9-32)30-15-17(14-28)25(18)31-22-13-24(34-2)20(27)12-19(22)26/h10-13,15,29H,5-9H2,1-2H3,(H,30,31)
InChIKeyDCRZCBSZVNETAT-UHFFFAOYSA-N
MW496.40 g/mol
LogP4.43
Rot. Bonds5

About 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile (PubChem CID 90213024) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile
PubChem CID90213024
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2N5O2/c1-33-23-11-18-21(10-16(23)4-3-7-32-8-5-29-6-9-32)30-15-17(14-28)25(18)31-22-13-24(34-2)20(27)12-19(22)26/h10-13,15,29H,5-9H2,1-2H3,(H,30,31)
InChIKeyDCRZCBSZVNETAT-UHFFFAOYSA-N
XLogP4.43
TPSA82.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile (CID 90213024) is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile?
The InChIKey is DCRZCBSZVNETAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c1-33-23-11-18-21(10-16(23)4-3-7-32-8-5-29-6-9-32)30-15-17(14-28)25(18)31-22-13-24(34-2)20(27)12-19(22)26/h10-13,15,29H,5-9H2,1-2H3,(H,30,31).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile has a molecular weight of 496.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile is sourced from PubChem (CID 90213024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).