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

C39H38N2O4 — CID 54358589

IUPAC1-but-3-enyl-4-[4-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCCC12C=CC(C1)c1c2c(O)n(-c2ccc(Cc3ccc(-n4c(O)c5c(c4O)C4(CCC=C)C=CC5C4)cc3)cc2)c1O
InChIInChI=1S/C39H38N2O4/c1-3-5-17-38-19-15-26(22-38)30-32(38)36(44)40(34(30)42)28-11-7-24(8-12-28)21-25-9-13-29(14-10-25)41-35(43)31-27-16-20-39(23-27,18-6-4-2)33(31)37(41)45/h3-4,7-16,19-20,26-27,42-45H,1-2,5-6,17-18,21-23H2
InChIKeyUKWIJSNYPSLZNP-UHFFFAOYSA-N
MW598.74 g/mol
LogP8.20
Rot. Bonds10

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

1-but-3-enyl-4-[4-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54358589) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]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-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54358589
Molecular FormulaC39H38N2O4
Molecular Weight598.74 g/mol
Exact Mass598.28
IUPAC Name1-but-3-enyl-4-[4-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCCC12C=CC(C1)c1c2c(O)n(-c2ccc(Cc3ccc(-n4c(O)c5c(c4O)C4(CCC=C)C=CC5C4)cc3)cc2)c1O
InChIInChI=1S/C39H38N2O4/c1-3-5-17-38-19-15-26(22-38)30-32(38)36(44)40(34(30)42)28-11-7-24(8-12-28)21-25-9-13-29(14-10-25)41-35(43)31-27-16-20-39(23-27,18-6-4-2)33(31)37(41)45/h3-4,7-16,19-20,26-27,42-45H,1-2,5-6,17-18,21-23H2
InChIKeyUKWIJSNYPSLZNP-UHFFFAOYSA-N
XLogP8.20
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 58.20
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-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]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-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]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-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54358589) is 1-but-3-enyl-4-[4-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]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-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]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-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]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(Cc3ccc(-n4c(O)c5c(c4O)C4(CCC=C)C=CC5C4)cc3)cc2)c1O.
What is the InChIKey of 1-but-3-enyl-4-[4-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is UKWIJSNYPSLZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-3-5-17-38-19-15-26(22-38)30-32(38)36(44)40(34(30)42)28-11-7-24(8-12-28)21-25-9-13-29(14-10-25)41-35(43)31-27-16-20-39(23-27,18-6-4-2)33(31)37(41)45/h3-4,7-16,19-20,26-27,42-45H,1-2,5-6,17-18,21-23H2.
What are the key properties of 1-but-3-enyl-4-[4-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
1-but-3-enyl-4-[4-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 598.74 g/mol, XLogP of 8.20, 10 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-[[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54358589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).