4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C26H28N2O4 — CID 54182004

IUPAC4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(CCn2c(O)c3c(c2O)C2(CC=C)C=CC3C2)c1O
InChIInChI=1S/C26H28N2O4/c1-3-7-25-9-5-15(13-25)17-19(25)23(31)27(21(17)29)11-12-28-22(30)18-16-6-10-26(14-16,8-4-2)20(18)24(28)32/h3-6,9-10,15-16,29-32H,1-2,7-8,11-14H2
InChIKeyPCLMEZLCXGYBCK-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.55
Rot. Bonds7

About 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54182004) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54182004
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(CCn2c(O)c3c(c2O)C2(CC=C)C=CC3C2)c1O
InChIInChI=1S/C26H28N2O4/c1-3-7-25-9-5-15(13-25)17-19(25)23(31)27(21(17)29)11-12-28-22(30)18-16-6-10-26(14-16,8-4-2)20(18)24(28)32/h3-6,9-10,15-16,29-32H,1-2,7-8,11-14H2
InChIKeyPCLMEZLCXGYBCK-UHFFFAOYSA-N
XLogP4.55
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54182004) is 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C=CCC12C=CC(C1)c1c2c(O)n(CCn2c(O)c3c(c2O)C2(CC=C)C=CC3C2)c1O.
What is the InChIKey of 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is PCLMEZLCXGYBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-7-25-9-5-15(13-25)17-19(25)23(31)27(21(17)29)11-12-28-22(30)18-16-6-10-26(14-16,8-4-2)20(18)24(28)32/h3-6,9-10,15-16,29-32H,1-2,7-8,11-14H2.
What are the key properties of 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 432.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54182004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).