4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile

C27H29Cl2N5O2 — CID 68921431

IUPAC4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(C=CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N5O2/c1-33-8-10-34(11-9-33)7-5-4-6-18-12-23-20(13-25(18)35-2)27(19(16-30)17-31-23)32-24-15-26(36-3)22(29)14-21(24)28/h4,6,12-15,17H,5,7-11H2,1-3H3,(H,31,32)
InChIKeyXTMQXGYZVJVLMD-UHFFFAOYSA-N
MW526.47 g/mol
LogP5.82
Rot. Bonds8

About 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile (PubChem CID 68921431) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
PubChem CID68921431
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(C=CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N5O2/c1-33-8-10-34(11-9-33)7-5-4-6-18-12-23-20(13-25(18)35-2)27(19(16-30)17-31-23)32-24-15-26(36-3)22(29)14-21(24)28/h4,6,12-15,17H,5,7-11H2,1-3H3,(H,31,32)
InChIKeyXTMQXGYZVJVLMD-UHFFFAOYSA-N
XLogP5.82
TPSA73.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]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-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile (CID 68921431) is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(C=CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
The InChIKey is XTMQXGYZVJVLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-33-8-10-34(11-9-33)7-5-4-6-18-12-23-20(13-25(18)35-2)27(19(16-30)17-31-23)32-24-15-26(36-3)22(29)14-21(24)28/h4,6,12-15,17H,5,7-11H2,1-3H3,(H,31,32).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile has a molecular weight of 526.47 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 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-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 68921431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).