2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide

C27H26N4O — CID 167897933

IUPAC2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide
SMILESCN1Cc2ccccc2C(NC(=O)c2ccccc2-c2ccc(Cn3ccnc3)cc2)C1
InChIInChI=1S/C27H26N4O/c1-30-17-22-6-2-3-8-24(22)26(18-30)29-27(32)25-9-5-4-7-23(25)21-12-10-20(11-13-21)16-31-15-14-28-19-31/h2-15,19,26H,16-18H2,1H3,(H,29,32)
InChIKeyQEUZGGNKLMEKFA-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.51
Rot. Bonds5

About 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide

2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide (PubChem CID 167897933) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide.

Molecular Properties

Compound Name2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide
PubChem CID167897933
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide
SMILESCN1Cc2ccccc2C(NC(=O)c2ccccc2-c2ccc(Cn3ccnc3)cc2)C1
InChIInChI=1S/C27H26N4O/c1-30-17-22-6-2-3-8-24(22)26(18-30)29-27(32)25-9-5-4-7-23(25)21-12-10-20(11-13-21)16-31-15-14-28-19-31/h2-15,19,26H,16-18H2,1H3,(H,29,32)
InChIKeyQEUZGGNKLMEKFA-UHFFFAOYSA-N
XLogP4.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide?
The IUPAC name of 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide (CID 167897933) is 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide.
What is the SMILES notation for 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide?
The canonical SMILES for 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide is CN1Cc2ccccc2C(NC(=O)c2ccccc2-c2ccc(Cn3ccnc3)cc2)C1.
What is the InChIKey of 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide?
The InChIKey is QEUZGGNKLMEKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-30-17-22-6-2-3-8-24(22)26(18-30)29-27(32)25-9-5-4-7-23(25)21-12-10-20(11-13-21)16-31-15-14-28-19-31/h2-15,19,26H,16-18H2,1H3,(H,29,32).
What are the key properties of 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide?
2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide has a molecular weight of 422.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(imidazol-1-ylmethyl)phenyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzamide is sourced from PubChem (CID 167897933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).