2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline

C24H26N6O — CID 66855895

IUPAC2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline
SMILESCOc1cc(-c2nc(C3CCc4ccccc4N3C)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H26N6O/c1-16-14-30(15-25-16)20-11-10-18(13-22(20)31-4)23-26-24(29(3)27-23)21-12-9-17-7-5-6-8-19(17)28(21)2/h5-8,10-11,13-15,21H,9,12H2,1-4H3
InChIKeyVDHWVCRXXPUSKW-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.11
Rot. Bonds4

About 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline

2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline (PubChem CID 66855895) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline
PubChem CID66855895
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline
SMILESCOc1cc(-c2nc(C3CCc4ccccc4N3C)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H26N6O/c1-16-14-30(15-25-16)20-11-10-18(13-22(20)31-4)23-26-24(29(3)27-23)21-12-9-17-7-5-6-8-19(17)28(21)2/h5-8,10-11,13-15,21H,9,12H2,1-4H3
InChIKeyVDHWVCRXXPUSKW-UHFFFAOYSA-N
XLogP4.11
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline (CID 66855895) is 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline is COc1cc(-c2nc(C3CCc4ccccc4N3C)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is VDHWVCRXXPUSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-16-14-30(15-25-16)20-11-10-18(13-22(20)31-4)23-26-24(29(3)27-23)21-12-9-17-7-5-6-8-19(17)28(21)2/h5-8,10-11,13-15,21H,9,12H2,1-4H3.
What are the key properties of 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline?
2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 414.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 66855895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).