7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile

C28H33N7OS — CID 25218798

IUPAC7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)cc3)c(C#N)cnc2cc1NCCCN(C)C
InChIInChI=1S/C28H33N7OS/c1-18-19(2)35(5)28(32-18)37-22-10-8-21(9-11-22)33-27-20(16-29)17-31-24-15-25(26(36-6)14-23(24)27)30-12-7-13-34(3)4/h8-11,14-15,17,30H,7,12-13H2,1-6H3,(H,31,33)
InChIKeyNMAHGTNXQATLSH-UHFFFAOYSA-N
MW515.69 g/mol
LogP5.72
Rot. Bonds10

About 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile

7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile (PubChem CID 25218798) has the molecular formula C28H33N7OS and a molecular weight of 515.69 g/mol. Its IUPAC name is 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
PubChem CID25218798
Molecular FormulaC28H33N7OS
Molecular Weight515.69 g/mol
Exact Mass515.25
IUPAC Name7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)cc3)c(C#N)cnc2cc1NCCCN(C)C
InChIInChI=1S/C28H33N7OS/c1-18-19(2)35(5)28(32-18)37-22-10-8-21(9-11-22)33-27-20(16-29)17-31-24-15-25(26(36-6)14-23(24)27)30-12-7-13-34(3)4/h8-11,14-15,17,30H,7,12-13H2,1-6H3,(H,31,33)
InChIKeyNMAHGTNXQATLSH-UHFFFAOYSA-N
XLogP5.72
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile?
The IUPAC name of 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile (CID 25218798) is 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile.
What is the SMILES notation for 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile?
The canonical SMILES for 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)cc3)c(C#N)cnc2cc1NCCCN(C)C.
What is the InChIKey of 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile?
The InChIKey is NMAHGTNXQATLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7OS/c1-18-19(2)35(5)28(32-18)37-22-10-8-21(9-11-22)33-27-20(16-29)17-31-24-15-25(26(36-6)14-23(24)27)30-12-7-13-34(3)4/h8-11,14-15,17,30H,7,12-13H2,1-6H3,(H,31,33).
What are the key properties of 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile?
7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile has a molecular weight of 515.69 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylamino)propylamino]-6-methoxy-4-[4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile is sourced from PubChem (CID 25218798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).