1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C15H21NO2 — CID 83352811

IUPAC1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(C1CCCCC1)NCC2
InChIInChI=1S/C15H21NO2/c17-13-8-11-6-7-16-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h8-10,15-18H,1-7H2
InChIKeyLQZQOCGSZXMNKS-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.86
Rot. Bonds1

About 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 83352811) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID83352811
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(C1CCCCC1)NCC2
InChIInChI=1S/C15H21NO2/c17-13-8-11-6-7-16-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h8-10,15-18H,1-7H2
InChIKeyLQZQOCGSZXMNKS-UHFFFAOYSA-N
XLogP2.86
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 83352811) is 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)C(C1CCCCC1)NCC2.
What is the InChIKey of 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is LQZQOCGSZXMNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c17-13-8-11-6-7-16-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h8-10,15-18H,1-7H2.
What are the key properties of 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 247.34 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 83352811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).