1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one

C21H25ClN2O — CID 54088194

IUPAC1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCC(CC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21)CN(C)C
InChIInChI=1S/C21H25ClN2O/c1-14(13-24(2)3)12-19-17-6-4-5-7-18(17)20(23-21(19)25)15-8-10-16(22)11-9-15/h4-11,14,19-20H,12-13H2,1-3H3,(H,23,25)
InChIKeyMRZALRABMAJZOO-UHFFFAOYSA-N
MW356.90 g/mol
LogP4.23
Rot. Bonds5

About 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one

1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 54088194) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID54088194
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCC(CC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21)CN(C)C
InChIInChI=1S/C21H25ClN2O/c1-14(13-24(2)3)12-19-17-6-4-5-7-18(17)20(23-21(19)25)15-8-10-16(22)11-9-15/h4-11,14,19-20H,12-13H2,1-3H3,(H,23,25)
InChIKeyMRZALRABMAJZOO-UHFFFAOYSA-N
XLogP4.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 28576
1-(2,4-dichlorophenyl)-1,4-dihydroisoquinolin-3(2H)-one
CID 329073
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-chlorobenzamide hydrochloride
CID 14783875
2-(3,4-dichlorophenyl)-1-[(1R,4S)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005475
N-((1S)-3-(4-(2-(4-chlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590633
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4S)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46871844
Ac-Val-Arg-D-Phe(4-Cl)-Tic-NH2
CID 155542040
Ac-Arg-Arg-D-Phe(4-Cl)-Tic-NH2
CID 155549760
Ac-Arg-Arg-D-Phe(4-Cl)-D-Tic-NH2
CID 155563222
Ac-Val-Arg-D-Phe(4-Cl)-D-Tic-NH2
CID 155568641
2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095903
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 17173959

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 54088194) is 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one is CC(CC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21)CN(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is MRZALRABMAJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-14(13-24(2)3)12-19-17-6-4-5-7-18(17)20(23-21(19)25)15-8-10-16(22)11-9-15/h4-11,14,19-20H,12-13H2,1-3H3,(H,23,25).
What are the key properties of 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one?
1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 356.90 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 54088194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).