4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile

C31H35ClN6O2S — CID 25218812

IUPAC4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN5CCCC5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIInChI=1S/C31H35ClN6O2S/c1-5-38-21(3)20(2)35-31(38)41-29-10-9-23(15-25(29)32)36-30-22(18-33)19-34-26-17-28(27(39-4)16-24(26)30)40-14-8-13-37-11-6-7-12-37/h9-10,15-17,19H,5-8,11-14H2,1-4H3,(H,34,36)
InChIKeyBNOJNRVQAOXPTH-UHFFFAOYSA-N
MW591.18 g/mol
LogP7.36
Rot. Bonds11

About 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile

4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 25218812) has the molecular formula C31H35ClN6O2S and a molecular weight of 591.18 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
PubChem CID25218812
Molecular FormulaC31H35ClN6O2S
Molecular Weight591.18 g/mol
Exact Mass590.22
IUPAC Name4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN5CCCC5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIInChI=1S/C31H35ClN6O2S/c1-5-38-21(3)20(2)35-31(38)41-29-10-9-23(15-25(29)32)36-30-22(18-33)19-34-26-17-28(27(39-4)16-24(26)30)40-14-8-13-37-11-6-7-12-37/h9-10,15-17,19H,5-8,11-14H2,1-4H3,(H,34,36)
InChIKeyBNOJNRVQAOXPTH-UHFFFAOYSA-N
XLogP7.36
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.18
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)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-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile (CID 25218812) is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile is CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN5CCCC5)c(OC)cc34)cc2Cl)nc(C)c1C.
What is the InChIKey of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is BNOJNRVQAOXPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O2S/c1-5-38-21(3)20(2)35-31(38)41-29-10-9-23(15-25(29)32)36-30-22(18-33)19-34-26-17-28(27(39-4)16-24(26)30)40-14-8-13-37-11-6-7-12-37/h9-10,15-17,19H,5-8,11-14H2,1-4H3,(H,34,36).
What are the key properties of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 591.18 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 25218812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).