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

C39H38N2O4 — CID 54560888

IUPAC4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=C(C)CC12C=CC(C1)c1c2c(O)n(-c2ccc(Cc3ccc(-n4c(O)c5c(c4O)C4(CC(=C)C)C=CC5C4)cc3)cc2)c1O
InChIInChI=1S/C39H38N2O4/c1-22(2)18-38-15-13-26(20-38)30-32(38)36(44)40(34(30)42)28-9-5-24(6-10-28)17-25-7-11-29(12-8-25)41-35(43)31-27-14-16-39(21-27,19-23(3)4)33(31)37(41)45/h5-16,26-27,42-45H,1,3,17-21H2,2,4H3
InChIKeyZQLRVJSHLGYUKW-UHFFFAOYSA-N
MW598.74 g/mol
LogP8.20
Rot. Bonds8

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

4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54560888) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54560888
Molecular FormulaC39H38N2O4
Molecular Weight598.74 g/mol
Exact Mass598.28
IUPAC Name4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=C(C)CC12C=CC(C1)c1c2c(O)n(-c2ccc(Cc3ccc(-n4c(O)c5c(c4O)C4(CC(=C)C)C=CC5C4)cc3)cc2)c1O
InChIInChI=1S/C39H38N2O4/c1-22(2)18-38-15-13-26(20-38)30-32(38)36(44)40(34(30)42)28-9-5-24(6-10-28)17-25-7-11-29(12-8-25)41-35(43)31-27-14-16-39(21-27,19-23(3)4)33(31)37(41)45/h5-16,26-27,42-45H,1,3,17-21H2,2,4H3
InChIKeyZQLRVJSHLGYUKW-UHFFFAOYSA-N
XLogP8.20
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
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 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-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 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54560888) is 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C=C(C)CC12C=CC(C1)c1c2c(O)n(-c2ccc(Cc3ccc(-n4c(O)c5c(c4O)C4(CC(=C)C)C=CC5C4)cc3)cc2)c1O.
What is the InChIKey of 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is ZQLRVJSHLGYUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-22(2)18-38-15-13-26(20-38)30-32(38)36(44)40(34(30)42)28-9-5-24(6-10-28)17-25-7-11-29(12-8-25)41-35(43)31-27-14-16-39(21-27,19-23(3)4)33(31)37(41)45/h5-16,26-27,42-45H,1,3,17-21H2,2,4H3.
What are the key properties of 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-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, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[3,5-dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]phenyl]methyl]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54560888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).