1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C17H19NO4 — CID 596431

IUPAC1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1cc(CC2NCCc3cc(O)c(O)cc32)ccc1O
InChIInChI=1S/C17H19NO4/c1-22-17-7-10(2-3-14(17)19)6-13-12-9-16(21)15(20)8-11(12)4-5-18-13/h2-3,7-9,13,18-21H,4-6H2,1H3
InChIKeyGOIJDLAWUUTOIP-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.24
Rot. Bonds3

About 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 596431) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID596431
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCOc1cc(CC2NCCc3cc(O)c(O)cc32)ccc1O
InChIInChI=1S/C17H19NO4/c1-22-17-7-10(2-3-14(17)19)6-13-12-9-16(21)15(20)8-11(12)4-5-18-13/h2-3,7-9,13,18-21H,4-6H2,1H3
InChIKeyGOIJDLAWUUTOIP-UHFFFAOYSA-N
XLogP2.24
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 596431) is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is COc1cc(CC2NCCc3cc(O)c(O)cc32)ccc1O.
What is the InChIKey of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is GOIJDLAWUUTOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-22-17-7-10(2-3-14(17)19)6-13-12-9-16(21)15(20)8-11(12)4-5-18-13/h2-3,7-9,13,18-21H,4-6H2,1H3.
What are the key properties of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 301.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 596431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).