4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C14H17NO2 — CID 53751710

IUPAC4-pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCC(CC=C)N1C(=C2C3CC(C2=C1O)C=C3)O
InChIInChI=1S/C14H17NO2/c1-3-4-8(2)15-13(16)11-9-5-6-10(7-9)12(11)14(15)17/h3,5-6,8-10,16-17H,1,4,7H2,2H3
InChIKeyDBPGDYZMESJLBB-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.00
Rot. Bonds3

About 4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 53751710) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID53751710
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCC(CC=C)N1C(=C2C3CC(C2=C1O)C=C3)O
InChIInChI=1S/C14H17NO2/c1-3-4-8(2)15-13(16)11-9-5-6-10(7-9)12(11)14(15)17/h3,5-6,8-10,16-17H,1,4,7H2,2H3
InChIKeyDBPGDYZMESJLBB-UHFFFAOYSA-N
XLogP3.00
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity330

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 53751710) is 4-pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CC(CC=C)N1C(=C2C3CC(C2=C1O)C=C3)O.
What is the InChIKey of 4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is DBPGDYZMESJLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-8(2)15-13(16)11-9-5-6-10(7-9)12(11)14(15)17/h3,5-6,8-10,16-17H,1,4,7H2,2H3.
What are the key properties of 4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 231.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 53751710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).