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

C32H36N2O4S — CID 98186625

IUPAC(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C32H36N2O4S/c1-33-30(23-10-12-24(39-4)13-11-23)29(25-19-27(37-2)28(38-3)20-26(25)31(33)35)32(36)34-16-14-22(15-17-34)18-21-8-6-5-7-9-21/h5-13,19-20,22,29-30H,14-18H2,1-4H3/t29-,30-/m0/s1
InChIKeySEQFZZOWMVLYMW-KYJUHHDHSA-N
MW544.72 g/mol
LogP5.82
Rot. Bonds7

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

(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 98186625) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is (3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID98186625
Molecular FormulaC32H36N2O4S
Molecular Weight544.72 g/mol
Exact Mass544.24
IUPAC Name(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C32H36N2O4S/c1-33-30(23-10-12-24(39-4)13-11-23)29(25-19-27(37-2)28(38-3)20-26(25)31(33)35)32(36)34-16-14-22(15-17-34)18-21-8-6-5-7-9-21/h5-13,19-20,22,29-30H,14-18H2,1-4H3/t29-,30-/m0/s1
InChIKeySEQFZZOWMVLYMW-KYJUHHDHSA-N
XLogP5.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
CID 15996596
(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-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 129419613
13-(4-benzylpiperidine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 20853122
(3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654863
1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 4159047
13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15999344
(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 98183949
(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
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46506271
N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995161

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one (CID 98186625) is (3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)[C@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@H](c1ccc(SC)cc1)N(C)C2=O.
What is the InChIKey of (3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is SEQFZZOWMVLYMW-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H36N2O4S/c1-33-30(23-10-12-24(39-4)13-11-23)29(25-19-27(37-2)28(38-3)20-26(25)31(33)35)32(36)34-16-14-22(15-17-34)18-21-8-6-5-7-9-21/h5-13,19-20,22,29-30H,14-18H2,1-4H3/t29-,30-/m0/s1.
What are the key properties of (3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?
(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 544.72 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 98186625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).