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

C53H50N2O6 — CID 54064215

IUPAC1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCCC12C=CC(C1)c1c2c(O)n(-c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(-n6c(O)c7c(c6O)C6(CCC=C)C=CC7C6)cc5)cc4)cc3)cc2)c1O
InChIInChI=1S/C53H50N2O6/c1-5-7-27-52-29-25-33(31-52)43-45(52)49(58)54(47(43)56)37-13-21-41(22-14-37)60-39-17-9-35(10-18-39)51(3,4)36-11-19-40(20-12-36)61-42-23-15-38(16-24-42)55-48(57)44-34-26-30-53(32-34,28-8-6-2)46(44)50(55)59/h5-6,9-26,29-30,33-34,56-59H,1-2,7-8,27-28,31-32H2,3-4H3
InChIKeyMBUWUVAIVBPXGF-UHFFFAOYSA-N
MW810.99 g/mol
LogP12.52
Rot. Bonds14

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

1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54064215) has the molecular formula C53H50N2O6 and a molecular weight of 810.99 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]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-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54064215
Molecular FormulaC53H50N2O6
Molecular Weight810.99 g/mol
Exact Mass810.37
IUPAC Name1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCCC12C=CC(C1)c1c2c(O)n(-c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(-n6c(O)c7c(c6O)C6(CCC=C)C=CC7C6)cc5)cc4)cc3)cc2)c1O
InChIInChI=1S/C53H50N2O6/c1-5-7-27-52-29-25-33(31-52)43-45(52)49(58)54(47(43)56)37-13-21-41(22-14-37)60-39-17-9-35(10-18-39)51(3,4)36-11-19-40(20-12-36)61-42-23-15-38(16-24-42)55-48(57)44-34-26-30-53(32-34,28-8-6-2)46(44)50(55)59/h5-6,9-26,29-30,33-34,56-59H,1-2,7-8,27-28,31-32H2,3-4H3
InChIKeyMBUWUVAIVBPXGF-UHFFFAOYSA-N
XLogP12.52
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 512.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]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-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]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-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54064215) is 1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]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-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]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-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]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(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(-n6c(O)c7c(c6O)C6(CCC=C)C=CC7C6)cc5)cc4)cc3)cc2)c1O.
What is the InChIKey of 1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is MBUWUVAIVBPXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N2O6/c1-5-7-27-52-29-25-33(31-52)43-45(52)49(58)54(47(43)56)37-13-21-41(22-14-37)60-39-17-9-35(10-18-39)51(3,4)36-11-19-40(20-12-36)61-42-23-15-38(16-24-42)55-48(57)44-34-26-30-53(32-34,28-8-6-2)46(44)50(55)59/h5-6,9-26,29-30,33-34,56-59H,1-2,7-8,27-28,31-32H2,3-4H3.
What are the key properties of 1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 810.99 g/mol, XLogP of 12.52, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-[4-[2-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54064215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).