(3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C28H30N2O4S — CID 92654863

IUPAC(3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)N(C)Cc1ccccc1)[C@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C28H30N2O4S/c1-29(17-18-9-7-6-8-10-18)28(32)25-21-15-23(33-3)24(34-4)16-22(21)27(31)30(2)26(25)19-11-13-20(35-5)14-12-19/h6-16,25-26H,17H2,1-5H3/t25-,26+/m1/s1
InChIKeyNBPUKGLKHDHSLI-FTJBHMTQSA-N
MW490.63 g/mol
LogP4.99
Rot. Bonds7

About (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92654863) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92654863
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name(3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)N(C)Cc1ccccc1)[C@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C28H30N2O4S/c1-29(17-18-9-7-6-8-10-18)28(32)25-21-15-23(33-3)24(34-4)16-22(21)27(31)30(2)26(25)19-11-13-20(35-5)14-12-19/h6-16,25-26H,17H2,1-5H3/t25-,26+/m1/s1
InChIKeyNBPUKGLKHDHSLI-FTJBHMTQSA-N
XLogP4.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 98186625
N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995161
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46506271
(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
(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
(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
(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
3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 18675675
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995158
(3S,4S)-N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186646

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92654863) is (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)[C@@H](C(=O)N(C)Cc1ccccc1)[C@H](c1ccc(SC)cc1)N(C)C2=O.
What is the InChIKey of (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NBPUKGLKHDHSLI-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-29(17-18-9-7-6-8-10-18)28(32)25-21-15-23(33-3)24(34-4)16-22(21)27(31)30(2)26(25)19-11-13-20(35-5)14-12-19/h6-16,25-26H,17H2,1-5H3/t25-,26+/m1/s1.
What are the key properties of (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92654863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).