(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one

C24H28N2O5S — CID 92654891

IUPAC(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C24H28N2O5S/c1-25-22(15-5-7-16(32-4)8-6-15)21(24(28)26-9-11-31-12-10-26)17-13-19(29-2)20(30-3)14-18(17)23(25)27/h5-8,13-14,21-22H,9-12H2,1-4H3/t21-,22-/m1/s1
InChIKeyLQQRFSCOGDXRHJ-FGZHOGPDSA-N
MW456.56 g/mol
LogP3.19
Rot. Bonds5

About (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one

(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 92654891) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID92654891
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C24H28N2O5S/c1-25-22(15-5-7-16(32-4)8-6-15)21(24(28)26-9-11-31-12-10-26)17-13-19(29-2)20(30-3)14-18(17)23(25)27/h5-8,13-14,21-22H,9-12H2,1-4H3/t21-,22-/m1/s1
InChIKeyLQQRFSCOGDXRHJ-FGZHOGPDSA-N
XLogP3.19
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 15996662
(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 129419613
(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 98186625
(3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 92906964
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3242179
3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 87988911
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 4220985
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92653902
1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 4159047
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92653913
(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 98183949
(3R,4R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186651

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 92654891) is (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O.
What is the InChIKey of (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is LQQRFSCOGDXRHJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-25-22(15-5-7-16(32-4)8-6-15)21(24(28)26-9-11-31-12-10-26)17-13-19(29-2)20(30-3)14-18(17)23(25)27/h5-8,13-14,21-22H,9-12H2,1-4H3/t21-,22-/m1/s1.
What are the key properties of (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 456.56 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92654891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).