N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide

C27H28N2O2 — CID 68677527

IUPACN-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide
SMILESCc1ccccc1-c1cc(NC(=O)C(C)C)cc2c1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C27H28N2O2/c1-18(2)26(30)28-22-15-21-17-29(27(31)20-10-5-4-6-11-20)14-13-24(21)25(16-22)23-12-8-7-9-19(23)3/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,28,30)
InChIKeyJHTORLPESUQTEX-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.46
Rot. Bonds4

About N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide

N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide (PubChem CID 68677527) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide
PubChem CID68677527
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC NameN-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide
SMILESCc1ccccc1-c1cc(NC(=O)C(C)C)cc2c1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C27H28N2O2/c1-18(2)26(30)28-22-15-21-17-29(27(31)20-10-5-4-6-11-20)14-13-24(21)25(16-22)23-12-8-7-9-19(23)3/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,28,30)
InChIKeyJHTORLPESUQTEX-UHFFFAOYSA-N
XLogP5.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide?
The IUPAC name of N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide (CID 68677527) is N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide is Cc1ccccc1-c1cc(NC(=O)C(C)C)cc2c1CCN(C(=O)c1ccccc1)C2.
What is the InChIKey of N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide?
The InChIKey is JHTORLPESUQTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-18(2)26(30)28-22-15-21-17-29(27(31)20-10-5-4-6-11-20)14-13-24(21)25(16-22)23-12-8-7-9-19(23)3/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,28,30).
What are the key properties of N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide?
N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide has a molecular weight of 412.53 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzoyl-5-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylpropanamide is sourced from PubChem (CID 68677527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).