1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one

C17H20ClNO3 — CID 70946622

IUPAC1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESCN1CCC2=C(CCC(=O)C2)C1Cc1cc(O)c(O)cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-19-5-4-10-6-12(20)2-3-13(10)15(19)7-11-8-16(21)17(22)9-14(11)18/h8-9,15,21-22H,2-7H2,1H3
InChIKeySLNZQVQUNGOYIY-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.05
Rot. Bonds2

About 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one

1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one (PubChem CID 70946622) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one.

Molecular Properties

Compound Name1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
PubChem CID70946622
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESCN1CCC2=C(CCC(=O)C2)C1Cc1cc(O)c(O)cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-19-5-4-10-6-12(20)2-3-13(10)15(19)7-11-8-16(21)17(22)9-14(11)18/h8-9,15,21-22H,2-7H2,1H3
InChIKeySLNZQVQUNGOYIY-UHFFFAOYSA-N
XLogP3.05
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The IUPAC name of 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one (CID 70946622) is 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one.
What is the SMILES notation for 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The canonical SMILES for 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one is CN1CCC2=C(CCC(=O)C2)C1Cc1cc(O)c(O)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The InChIKey is SLNZQVQUNGOYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-19-5-4-10-6-12(20)2-3-13(10)15(19)7-11-8-16(21)17(22)9-14(11)18/h8-9,15,21-22H,2-7H2,1H3.
What are the key properties of 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one has a molecular weight of 321.80 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one is sourced from PubChem (CID 70946622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).