1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone

C19H21ClN2O3S — CID 166972642

IUPAC1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone
SMILESCc1ccc(SCC(=O)N2CCc3c(Cl)c(O)c(O)c(C)c3C2)c(C)n1
InChIInChI=1S/C19H21ClN2O3S/c1-10-4-5-15(12(3)21-10)26-9-16(23)22-7-6-13-14(8-22)11(2)18(24)19(25)17(13)20/h4-5,24-25H,6-9H2,1-3H3
InChIKeyJAPGNUPVMZEMGU-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.75
Rot. Bonds3

About 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone

1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone (PubChem CID 166972642) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone
PubChem CID166972642
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone
SMILESCc1ccc(SCC(=O)N2CCc3c(Cl)c(O)c(O)c(C)c3C2)c(C)n1
InChIInChI=1S/C19H21ClN2O3S/c1-10-4-5-15(12(3)21-10)26-9-16(23)22-7-6-13-14(8-22)11(2)18(24)19(25)17(13)20/h4-5,24-25H,6-9H2,1-3H3
InChIKeyJAPGNUPVMZEMGU-UHFFFAOYSA-N
XLogP3.75
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone?
The IUPAC name of 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone (CID 166972642) is 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone?
The canonical SMILES for 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone is Cc1ccc(SCC(=O)N2CCc3c(Cl)c(O)c(O)c(C)c3C2)c(C)n1.
What is the InChIKey of 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone?
The InChIKey is JAPGNUPVMZEMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-10-4-5-15(12(3)21-10)26-9-16(23)22-7-6-13-14(8-22)11(2)18(24)19(25)17(13)20/h4-5,24-25H,6-9H2,1-3H3.
What are the key properties of 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone?
1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone has a molecular weight of 392.91 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6,7-dihydroxy-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2,6-dimethyl-3-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 166972642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).