2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole

C29H30N6S — CID 138571192

IUPAC2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole
SMILESCc1cn(-c2ccc(Cc3cnc(N4CCc5ccc(-n6cc(C)nc6C)cc5C4)s3)cc2)c(C)n1
InChIInChI=1S/C29H30N6S/c1-19-16-34(21(3)31-19)26-8-5-23(6-9-26)13-28-15-30-29(36-28)33-12-11-24-7-10-27(14-25(24)18-33)35-17-20(2)32-22(35)4/h5-10,14-17H,11-13,18H2,1-4H3
InChIKeyKAEFTEWHQDFXDR-UHFFFAOYSA-N
MW494.67 g/mol
LogP5.90
Rot. Bonds5

About 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole

2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole (PubChem CID 138571192) has the molecular formula C29H30N6S and a molecular weight of 494.67 g/mol. Its IUPAC name is 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole
PubChem CID138571192
Molecular FormulaC29H30N6S
Molecular Weight494.67 g/mol
Exact Mass494.23
IUPAC Name2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole
SMILESCc1cn(-c2ccc(Cc3cnc(N4CCc5ccc(-n6cc(C)nc6C)cc5C4)s3)cc2)c(C)n1
InChIInChI=1S/C29H30N6S/c1-19-16-34(21(3)31-19)26-8-5-23(6-9-26)13-28-15-30-29(36-28)33-12-11-24-7-10-27(14-25(24)18-33)35-17-20(2)32-22(35)4/h5-10,14-17H,11-13,18H2,1-4H3
InChIKeyKAEFTEWHQDFXDR-UHFFFAOYSA-N
XLogP5.90
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole?
The IUPAC name of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole (CID 138571192) is 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole is Cc1cn(-c2ccc(Cc3cnc(N4CCc5ccc(-n6cc(C)nc6C)cc5C4)s3)cc2)c(C)n1.
What is the InChIKey of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole?
The InChIKey is KAEFTEWHQDFXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6S/c1-19-16-34(21(3)31-19)26-8-5-23(6-9-26)13-28-15-30-29(36-28)33-12-11-24-7-10-27(14-25(24)18-33)35-17-20(2)32-22(35)4/h5-10,14-17H,11-13,18H2,1-4H3.
What are the key properties of 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole?
2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole has a molecular weight of 494.67 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[[4-(2,4-dimethylimidazol-1-yl)phenyl]methyl]-1,3-thiazole is sourced from PubChem (CID 138571192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).