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

C38H36N2O5 — CID 54514392

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]phenoxy]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(Oc3ccc(-n4c(O)c5c(c4O)C4(CC(=C)C)C=CC5C4)cc3)cc2)c1O
InChIInChI=1S/C38H36N2O5/c1-21(2)17-37-15-13-23(19-37)29-31(37)35(43)39(33(29)41)25-5-9-27(10-6-25)45-28-11-7-26(8-12-28)40-34(42)30-24-14-16-38(20-24,18-22(3)4)32(30)36(40)44/h5-16,23-24,41-44H,1,3,17-20H2,2,4H3
InChIKeyYLJQBFJBGQETLV-UHFFFAOYSA-N
MW600.72 g/mol
LogP8.40
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]phenoxy]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]phenoxy]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54514392) has the molecular formula C38H36N2O5 and a molecular weight of 600.72 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]phenoxy]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]phenoxy]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54514392
Molecular FormulaC38H36N2O5
Molecular Weight600.72 g/mol
Exact Mass600.26
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]phenoxy]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(Oc3ccc(-n4c(O)c5c(c4O)C4(CC(=C)C)C=CC5C4)cc3)cc2)c1O
InChIInChI=1S/C38H36N2O5/c1-21(2)17-37-15-13-23(19-37)29-31(37)35(43)39(33(29)41)25-5-9-27(10-6-25)45-28-11-7-26(8-12-28)40-34(42)30-24-14-16-38(20-24,18-22(3)4)32(30)36(40)44/h5-16,23-24,41-44H,1,3,17-20H2,2,4H3
InChIKeyYLJQBFJBGQETLV-UHFFFAOYSA-N
XLogP8.40
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]phenoxy]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]phenoxy]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]phenoxy]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54514392) 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]phenoxy]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]phenoxy]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]phenoxy]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(Oc3ccc(-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]phenoxy]phenyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is YLJQBFJBGQETLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O5/c1-21(2)17-37-15-13-23(19-37)29-31(37)35(43)39(33(29)41)25-5-9-27(10-6-25)45-28-11-7-26(8-12-28)40-34(42)30-24-14-16-38(20-24,18-22(3)4)32(30)36(40)44/h5-16,23-24,41-44H,1,3,17-20H2,2,4H3.
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]phenoxy]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]phenoxy]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 600.72 g/mol, XLogP of 8.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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]phenoxy]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 54514392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).