(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

C27H28ClNO4 — CID 67390099

IUPAC(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(OC)cc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClNO4/c1-5-17(2)33-25-16-23-19(14-24(25)32-4)15-26(30)29(21-10-12-22(31-3)13-11-21)27(23)18-6-8-20(28)9-7-18/h6-14,16-17,27H,5,15H2,1-4H3/t17?,27-/m0/s1
InChIKeyGQUCZUQLQVPONT-LYTHVRBOSA-N
MW465.98 g/mol
LogP6.21
Rot. Bonds7

About (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 67390099) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID67390099
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Name(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(OC)cc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClNO4/c1-5-17(2)33-25-16-23-19(14-24(25)32-4)15-26(30)29(21-10-12-22(31-3)13-11-21)27(23)18-6-8-20(28)9-7-18/h6-14,16-17,27H,5,15H2,1-4H3/t17?,27-/m0/s1
InChIKeyGQUCZUQLQVPONT-LYTHVRBOSA-N
XLogP6.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one
CID 58438268
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-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(cyclobutylmethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 67389763
7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 67390104
1-(4-chlorophenyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 78033455
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 90464049
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

Frequently Asked Questions

What is the IUPAC name of (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (CID 67390099) is (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(OC)cc1)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is GQUCZUQLQVPONT-LYTHVRBOSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-5-17(2)33-25-16-23-19(14-24(25)32-4)15-26(30)29(21-10-12-22(31-3)13-11-21)27(23)18-6-8-20(28)9-7-18/h6-14,16-17,27H,5,15H2,1-4H3/t17?,27-/m0/s1.
What are the key properties of (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 465.98 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).