4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile

C34H36ClN7OS — CID 25218794

IUPAC4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4Cc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIInChI=1S/C34H36ClN7OS/c1-22-23(2)42(21-24-10-7-6-8-11-24)34(39-22)44-32-13-12-26(16-28(32)35)40-33-25(19-36)20-38-29-18-30(31(43-5)17-27(29)33)37-14-9-15-41(3)4/h6-8,10-13,16-18,20,37H,9,14-15,21H2,1-5H3,(H,38,40)
InChIKeyDQQSOBJJPXQOCT-UHFFFAOYSA-N
MW626.23 g/mol
LogP7.89
Rot. Bonds12

About 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile

4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile (PubChem CID 25218794) has the molecular formula C34H36ClN7OS and a molecular weight of 626.23 g/mol. Its IUPAC name is 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
PubChem CID25218794
Molecular FormulaC34H36ClN7OS
Molecular Weight626.23 g/mol
Exact Mass625.24
IUPAC Name4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4Cc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIInChI=1S/C34H36ClN7OS/c1-22-23(2)42(21-24-10-7-6-8-11-24)34(39-22)44-32-13-12-26(16-28(32)35)40-33-25(19-36)20-38-29-18-30(31(43-5)17-27(29)33)37-14-9-15-41(3)4/h6-8,10-13,16-18,20,37H,9,14-15,21H2,1-5H3,(H,38,40)
InChIKeyDQQSOBJJPXQOCT-UHFFFAOYSA-N
XLogP7.89
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.23
LogP ≤ 57.89
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 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile (CID 25218794) is 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4Cc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C.
What is the InChIKey of 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is DQQSOBJJPXQOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN7OS/c1-22-23(2)42(21-24-10-7-6-8-11-24)34(39-22)44-32-13-12-26(16-28(32)35)40-33-25(19-36)20-38-29-18-30(31(43-5)17-27(29)33)37-14-9-15-41(3)4/h6-8,10-13,16-18,20,37H,9,14-15,21H2,1-5H3,(H,38,40).
What are the key properties of 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 626.23 g/mol, XLogP of 7.89, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-chloroanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 25218794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).