6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H24N2O3S — CID 60580851

IUPAC6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NCc1ccc(SC)cc1)CC2
InChIInChI=1S/C20H24N2O3S/c1-24-18-10-15-8-9-22(13-16(15)11-19(18)25-2)20(23)21-12-14-4-6-17(26-3)7-5-14/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,21,23)
InChIKeyGZMKXHPNEKVHDJ-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.69
Rot. Bonds5

About 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 60580851) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID60580851
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NCc1ccc(SC)cc1)CC2
InChIInChI=1S/C20H24N2O3S/c1-24-18-10-15-8-9-22(13-16(15)11-19(18)25-2)20(23)21-12-14-4-6-17(26-3)7-5-14/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,21,23)
InChIKeyGZMKXHPNEKVHDJ-UHFFFAOYSA-N
XLogP3.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35689824
N-(ethoxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10756207
N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108974778
6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60543739
4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111268562
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111269150
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
CID 108963674
N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 43328770
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 52656160

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 60580851) is 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)NCc1ccc(SC)cc1)CC2.
What is the InChIKey of 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GZMKXHPNEKVHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-24-18-10-15-8-9-22(13-16(15)11-19(18)25-2)20(23)21-12-14-4-6-17(26-3)7-5-14/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,21,23).
What are the key properties of 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 60580851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).