3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol

C13H17NO2 — CID 3044687

IUPAC3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol
SMILESCN1CCc2c(c(O)c(O)c3c2CCC3)C1
InChIInChI=1S/C13H17NO2/c1-14-6-5-9-8-3-2-4-10(8)12(15)13(16)11(9)7-14/h15-16H,2-7H2,1H3
InChIKeyLINRRADDWJYPHU-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.57
Rot. Bonds

About 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol

3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol (PubChem CID 3044687) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol.

Molecular Properties

Compound Name3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol
PubChem CID3044687
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol
SMILESCN1CCc2c(c(O)c(O)c3c2CCC3)C1
InChIInChI=1S/C13H17NO2/c1-14-6-5-9-8-3-2-4-10(8)12(15)13(16)11(9)7-14/h15-16H,2-7H2,1H3
InChIKeyLINRRADDWJYPHU-UHFFFAOYSA-N
XLogP1.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol with MolForge

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Related Compounds

2-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
CID 37764
2-decyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 16049845
1H-Cyclopent(h)isoquinoline, 2,3,4,7,8,9-hexahydro-5,6-dimethoxy-2-methyl-, hydrobromide
CID 3042041
1H-Cyclopent(h)isoquinoline-5,6-diol, 2,3,4,7,8,9-hexahydro-2-methyl-, hydrobromide
CID 3042044
1H-Cyclopent(f)isoquinoline, 2,3,4,7,8,9-hexahydro-5,6-dimethoxy-3-(2-methylbutyl)-, hydrobromide
CID 3044674
1H-Cyclopent(f)isoquinoline, 2,3,4,7,8,9-hexahydro-5,6-dimethoxy-3-methyl-, hydrobromide
CID 3044676
1H-Cyclopent(f)isoquinoline-5,6-diol, 2,3,4,7,8,9-hexahydro-3-methyl-, hydrobromide
CID 3044686
2-pentyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 3029095
2-hexyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 16727721
2-heptyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 16727722
2-octyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 16727723
2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 16727724

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol?
The IUPAC name of 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol (CID 3044687) is 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol.
What is the SMILES notation for 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol?
The canonical SMILES for 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol is CN1CCc2c(c(O)c(O)c3c2CCC3)C1.
What is the InChIKey of 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol?
The InChIKey is LINRRADDWJYPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-6-5-9-8-3-2-4-10(8)12(15)13(16)11(9)7-14/h15-16H,2-7H2,1H3.
What are the key properties of 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol?
3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol has a molecular weight of 219.28 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol is sourced from PubChem (CID 3044687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).