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

C17H20ClNO4 — CID 70834612

IUPAC(1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESO=C1CCC2=C(CCN(CO)[C@@H]2Cc2cc(O)c(O)cc2Cl)C1
InChIInChI=1S/C17H20ClNO4/c18-14-8-17(23)16(22)7-11(14)6-15-13-2-1-12(21)5-10(13)3-4-19(15)9-20/h7-8,15,20,22-23H,1-6,9H2/t15-/m1/s1
InChIKeyPNYGLIWNFZRMSC-OAHLLOKOSA-N
MW337.80 g/mol
LogP2.37
Rot. Bonds3

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

(1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one (PubChem CID 70834612) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is (1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one.

Molecular Properties

Compound Name(1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
PubChem CID70834612
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name(1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESO=C1CCC2=C(CCN(CO)[C@@H]2Cc2cc(O)c(O)cc2Cl)C1
InChIInChI=1S/C17H20ClNO4/c18-14-8-17(23)16(22)7-11(14)6-15-13-2-1-12(21)5-10(13)3-4-19(15)9-20/h7-8,15,20,22-23H,1-6,9H2/t15-/m1/s1
InChIKeyPNYGLIWNFZRMSC-OAHLLOKOSA-N
XLogP2.37
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The IUPAC name of (1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one (CID 70834612) is (1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one.
What is the SMILES notation for (1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The canonical SMILES for (1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one is O=C1CCC2=C(CCN(CO)[C@@H]2Cc2cc(O)c(O)cc2Cl)C1.
What is the InChIKey of (1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The InChIKey is PNYGLIWNFZRMSC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20ClNO4/c18-14-8-17(23)16(22)7-11(14)6-15-13-2-1-12(21)5-10(13)3-4-19(15)9-20/h7-8,15,20,22-23H,1-6,9H2/t15-/m1/s1.
What are the key properties of (1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
(1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one has a molecular weight of 337.80 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2-chloro-4,5-dihydroxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one is sourced from PubChem (CID 70834612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).