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

C32H32N2O4 — CID 57208991

IUPAC1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCCC12C=CC(C1)c1c2c(O)n(-c2ccc(-n3c(O)c4c(c3O)C3(CCC=C)C=CC4C3)cc2)c1O
InChIInChI=1S/C32H32N2O4/c1-3-5-13-31-15-11-19(17-31)23-25(31)29(37)33(27(23)35)21-7-9-22(10-8-21)34-28(36)24-20-12-16-32(18-20,14-6-4-2)26(24)30(34)38/h3-4,7-12,15-16,19-20,35-38H,1-2,5-6,13-14,17-18H2
InChIKeyIOVLMRYWNIQFAF-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.61
Rot. Bonds8

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

1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 57208991) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID57208991
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCCC12C=CC(C1)c1c2c(O)n(-c2ccc(-n3c(O)c4c(c3O)C3(CCC=C)C=CC4C3)cc2)c1O
InChIInChI=1S/C32H32N2O4/c1-3-5-13-31-15-11-19(17-31)23-25(31)29(37)33(27(23)35)21-7-9-22(10-8-21)34-28(36)24-20-12-16-32(18-20,14-6-4-2)26(24)30(34)38/h3-4,7-12,15-16,19-20,35-38H,1-2,5-6,13-14,17-18H2
InChIKeyIOVLMRYWNIQFAF-UHFFFAOYSA-N
XLogP6.61
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 57208991) is 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C=CCCC12C=CC(C1)c1c2c(O)n(-c2ccc(-n3c(O)c4c(c3O)C3(CCC=C)C=CC4C3)cc2)c1O.
What is the InChIKey of 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is IOVLMRYWNIQFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-3-5-13-31-15-11-19(17-31)23-25(31)29(37)33(27(23)35)21-7-9-22(10-8-21)34-28(36)24-20-12-16-32(18-20,14-6-4-2)26(24)30(34)38/h3-4,7-12,15-16,19-20,35-38H,1-2,5-6,13-14,17-18H2.
What are the key properties of 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 508.62 g/mol, XLogP of 6.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 57208991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).