7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one

C30H34ClNO4 — CID 58438268

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OCC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClNO4/c1-6-20(4)36-28-17-26-22(15-27(28)35-18-19(2)3)16-29(33)32(24-11-13-25(34-5)14-12-24)30(26)21-7-9-23(31)10-8-21/h7-15,17,19-20,30H,6,16,18H2,1-5H3/t20-,30?/m1/s1
InChIKeyLASKDMXYDZITII-UEWHNOOISA-N
MW508.06 g/mol
LogP7.24
Rot. Bonds9

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one (PubChem CID 58438268) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one
PubChem CID58438268
Molecular FormulaC30H34ClNO4
Molecular Weight508.06 g/mol
Exact Mass507.22
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OCC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClNO4/c1-6-20(4)36-28-17-26-22(15-27(28)35-18-19(2)3)16-29(33)32(24-11-13-25(34-5)14-12-24)30(26)21-7-9-23(31)10-8-21/h7-15,17,19-20,30H,6,16,18H2,1-5H3/t20-,30?/m1/s1
InChIKeyLASKDMXYDZITII-UEWHNOOISA-N
XLogP7.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 67390099
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
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)-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
4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide
CID 67390311
7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 67390104
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 67389763
1-(4-chlorophenyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 78033455
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-[(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
6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 90464049

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one (CID 58438268) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OCC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one?
The InChIKey is LASKDMXYDZITII-UEWHNOOISA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-6-20(4)36-28-17-26-22(15-27(28)35-18-19(2)3)16-29(33)32(24-11-13-25(34-5)14-12-24)30(26)21-7-9-23(31)10-8-21/h7-15,17,19-20,30H,6,16,18H2,1-5H3/t20-,30?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one has a molecular weight of 508.06 g/mol, XLogP of 7.24, 9 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-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).