N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide

C23H27ClN2O2 — CID 3412668

IUPACN-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide
SMILESCc1ccc(NC(=O)CC(C)(C)CC(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C23H27ClN2O2/c1-16-8-9-19(12-20(16)24)25-21(27)13-23(2,3)14-22(28)26-11-10-17-6-4-5-7-18(17)15-26/h4-9,12H,10-11,13-15H2,1-3H3,(H,25,27)
InChIKeyQZOBHBVPZQSMGI-UHFFFAOYSA-N
MW398.93 g/mol
LogP4.98
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide

N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide (PubChem CID 3412668) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide
PubChem CID3412668
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC NameN-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide
SMILESCc1ccc(NC(=O)CC(C)(C)CC(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C23H27ClN2O2/c1-16-8-9-19(12-20(16)24)25-21(27)13-23(2,3)14-22(28)26-11-10-17-6-4-5-7-18(17)15-26/h4-9,12H,10-11,13-15H2,1-3H3,(H,25,27)
InChIKeyQZOBHBVPZQSMGI-UHFFFAOYSA-N
XLogP4.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide (CID 3412668) is N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide is Cc1ccc(NC(=O)CC(C)(C)CC(=O)N2CCc3ccccc3C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide?
The InChIKey is QZOBHBVPZQSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-16-8-9-19(12-20(16)24)25-21(27)13-23(2,3)14-22(28)26-11-10-17-6-4-5-7-18(17)15-26/h4-9,12H,10-11,13-15H2,1-3H3,(H,25,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide?
N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide has a molecular weight of 398.93 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanamide is sourced from PubChem (CID 3412668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).