7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

C29H33ClN2O3 — CID 58438149

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)c(C)c1
InChIInChI=1S/C29H33ClN2O3/c1-7-19(3)35-27-17-24-21(15-26(27)34-6)16-28(33)32(23-11-9-22(10-12-23)31(4)5)29(24)20-8-13-25(30)18(2)14-20/h8-15,17,19,29H,7,16H2,1-6H3/t19-,29?/m1/s1
InChIKeyZDFNGXONWSEQIW-COBFLCELSA-N
MW493.05 g/mol
LogP6.58
Rot. Bonds7

About 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438149) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438149
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)c(C)c1
InChIInChI=1S/C29H33ClN2O3/c1-7-19(3)35-27-17-24-21(15-26(27)34-6)16-28(33)32(23-11-9-22(10-12-23)31(4)5)29(24)20-8-13-25(30)18(2)14-20/h8-15,17,19,29H,7,16H2,1-6H3/t19-,29?/m1/s1
InChIKeyZDFNGXONWSEQIW-COBFLCELSA-N
XLogP6.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 67389376
7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 67390146
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437884
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 67390099
(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438136
7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 67389969
4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide
CID 67390311
N-[(1S)-1-[4-[(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide
CID 58437913
N-[(1R)-1-[4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide
CID 67390153
N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide
CID 67390209
7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 67391747
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 67390258

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58438149) is 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)c(C)c1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is ZDFNGXONWSEQIW-COBFLCELSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-7-19(3)35-27-17-24-21(15-26(27)34-6)16-28(33)32(23-11-9-22(10-12-23)31(4)5)29(24)20-8-13-25(30)18(2)14-20/h8-15,17,19,29H,7,16H2,1-6H3/t19-,29?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 493.05 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chloro-3-methylphenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).