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

C13H18BrNO2 — CID 3044686

IUPAC3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide
SMILESBr.CN1CCc2c(c(O)c(O)c3c2CCC3)C1
InChIInChI=1S/C13H17NO2.BrH/c1-14-6-5-9-8-3-2-4-10(8)12(15)13(16)11(9)7-14;/h15-16H,2-7H2,1H3;1H
InChIKeyAMZJZXQXWFWHNQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.15
Rot. Bonds

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

3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide (PubChem CID 3044686) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide.

Molecular Properties

Compound Name3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide
PubChem CID3044686
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide
SMILESBr.CN1CCc2c(c(O)c(O)c3c2CCC3)C1
InChIInChI=1S/C13H17NO2.BrH/c1-14-6-5-9-8-3-2-4-10(8)12(15)13(16)11(9)7-14;/h15-16H,2-7H2,1H3;1H
InChIKeyAMZJZXQXWFWHNQ-UHFFFAOYSA-N
XLogP2.15
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide?
The IUPAC name of 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide (CID 3044686) is 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide.
What is the SMILES notation for 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide?
The canonical SMILES for 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide is Br.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;hydrobromide?
The InChIKey is AMZJZXQXWFWHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.BrH/c1-14-6-5-9-8-3-2-4-10(8)12(15)13(16)11(9)7-14;/h15-16H,2-7H2,1H3;1H.
What are the key properties of 3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide?
3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline-5,6-diol;hydrobromide has a molecular weight of 300.20 g/mol, XLogP of 2.15, 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;hydrobromide is sourced from PubChem (CID 3044686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).