(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid

C38H52ClN3O7S — CID 158873235

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid
SMILESCCS(=O)(=O)O.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cc1OC)C(=O)C2
InChIInChI=1S/C36H46ClN3O4.C2H6O3S/c1-23(2)44-34-21-30-26(18-33(34)43-7)19-35(41)40(36(30)25-10-12-27(37)13-11-25)31-17-16-29(20-32(31)42-6)39(5)22-24-8-14-28(15-9-24)38(3)4;1-2-6(3,4)5/h10-13,16-18,20-21,23-24,28,36H,8-9,14-15,19,22H2,1-7H3;2H2,1H3,(H,3,4,5)/t24?,28?,36-;/m0./s1
InChIKeyJCCJDLMFWBBDMH-OALSXNBLSA-N
MW730.37 g/mol
LogP7.27
Rot. Bonds11

About (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid

(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid (PubChem CID 158873235) has the molecular formula C38H52ClN3O7S and a molecular weight of 730.37 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid
PubChem CID158873235
Molecular FormulaC38H52ClN3O7S
Molecular Weight730.37 g/mol
Exact Mass729.32
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid
SMILESCCS(=O)(=O)O.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cc1OC)C(=O)C2
InChIInChI=1S/C36H46ClN3O4.C2H6O3S/c1-23(2)44-34-21-30-26(18-33(34)43-7)19-35(41)40(36(30)25-10-12-27(37)13-11-25)31-17-16-29(20-32(31)42-6)39(5)22-24-8-14-28(15-9-24)38(3)4;1-2-6(3,4)5/h10-13,16-18,20-21,23-24,28,36H,8-9,14-15,19,22H2,1-7H3;2H2,1H3,(H,3,4,5)/t24?,28?,36-;/m0./s1
InChIKeyJCCJDLMFWBBDMH-OALSXNBLSA-N
XLogP7.27
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.37
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid with MolForge

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Related Compounds

Nvp-cgm097
CID 53240420
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 53262603
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 58437598
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437650
2-[4-[(4-aminocyclohexyl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438092
N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
CID 58438175
(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438199
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438247
(1S)-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 58438322
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 67390247
1-(4-Chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 53261723
7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 53262651

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid (CID 158873235) is (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid is CCS(=O)(=O)O.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cc1OC)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid?
The InChIKey is JCCJDLMFWBBDMH-OALSXNBLSA-N. The full InChI is InChI=1S/C36H46ClN3O4.C2H6O3S/c1-23(2)44-34-21-30-26(18-33(34)43-7)19-35(41)40(36(30)25-10-12-27(37)13-11-25)31-17-16-29(20-32(31)42-6)39(5)22-24-8-14-28(15-9-24)38(3)4;1-2-6(3,4)5/h10-13,16-18,20-21,23-24,28,36H,8-9,14-15,19,22H2,1-7H3;2H2,1H3,(H,3,4,5)/t24?,28?,36-;/m0./s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid?
(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid has a molecular weight of 730.37 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid is sourced from PubChem (CID 158873235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).