(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one

C27H34N2O4S — CID 129419613

IUPAC(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[C@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C27H34N2O4S/c1-16-11-17(2)15-29(14-16)27(31)24-20-12-22(32-4)23(33-5)13-21(20)26(30)28(3)25(24)18-7-9-19(34-6)10-8-18/h7-10,12-13,16-17,24-25H,11,14-15H2,1-6H3/t16-,17-,24+,25+/m1/s1
InChIKeyCFKHOECCTVOMPT-NXIIPSDBSA-N
MW482.65 g/mol
LogP4.84
Rot. Bonds5

About (3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one

(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 129419613) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is (3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID129419613
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[C@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C27H34N2O4S/c1-16-11-17(2)15-29(14-16)27(31)24-20-12-22(32-4)23(33-5)13-21(20)26(30)28(3)25(24)18-7-9-19(34-6)10-8-18/h7-10,12-13,16-17,24-25H,11,14-15H2,1-6H3/t16-,17-,24+,25+/m1/s1
InChIKeyCFKHOECCTVOMPT-NXIIPSDBSA-N
XLogP4.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92654891
6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 15996662
(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 98186625
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3242179
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92653913
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
(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
N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995161
1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 4159047
(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
(3S,4R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186649

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (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) is (3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)[C@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[C@H](c1ccc(SC)cc1)N(C)C2=O.
What is the InChIKey of (3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is CFKHOECCTVOMPT-NXIIPSDBSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-16-11-17(2)15-29(14-16)27(31)24-20-12-22(32-4)23(33-5)13-21(20)26(30)28(3)25(24)18-7-9-19(34-6)10-8-18/h7-10,12-13,16-17,24-25H,11,14-15H2,1-6H3/t16-,17-,24+,25+/m1/s1.
What are the key properties of (3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?
(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 482.65 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 129419613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).