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

C37H34N2O4 — CID 54456907

IUPAC4-[4-[[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(-c2ccc(Cc3ccc(-n4c(O)c5c(c4O)C4(CC=C)C=CC5C4)cc3)cc2)c1O
InChIInChI=1S/C37H34N2O4/c1-3-15-36-17-13-24(20-36)28-30(36)34(42)38(32(28)40)26-9-5-22(6-10-26)19-23-7-11-27(12-8-23)39-33(41)29-25-14-18-37(21-25,16-4-2)31(29)35(39)43/h3-14,17-18,24-25,40-43H,1-2,15-16,19-21H2
InChIKeyWYVHZXCOROBZJN-UHFFFAOYSA-N
MW570.69 g/mol
LogP7.42
Rot. Bonds8

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

4-[4-[[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54456907) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-[4-[[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-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-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54456907
Molecular FormulaC37H34N2O4
Molecular Weight570.69 g/mol
Exact Mass570.25
IUPAC Name4-[4-[[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(-c2ccc(Cc3ccc(-n4c(O)c5c(c4O)C4(CC=C)C=CC5C4)cc3)cc2)c1O
InChIInChI=1S/C37H34N2O4/c1-3-15-36-17-13-24(20-36)28-30(36)34(42)38(32(28)40)26-9-5-22(6-10-26)19-23-7-11-27(12-8-23)39-33(41)29-25-14-18-37(21-25,16-4-2)31(29)35(39)43/h3-14,17-18,24-25,40-43H,1-2,15-16,19-21H2
InChIKeyWYVHZXCOROBZJN-UHFFFAOYSA-N
XLogP7.42
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 57.42
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-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-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-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-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-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54456907) is 4-[4-[[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-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-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-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-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C=CCC12C=CC(C1)c1c2c(O)n(-c2ccc(Cc3ccc(-n4c(O)c5c(c4O)C4(CC=C)C=CC5C4)cc3)cc2)c1O.
What is the InChIKey of 4-[4-[[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is WYVHZXCOROBZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O4/c1-3-15-36-17-13-24(20-36)28-30(36)34(42)38(32(28)40)26-9-5-22(6-10-26)19-23-7-11-27(12-8-23)39-33(41)29-25-14-18-37(21-25,16-4-2)31(29)35(39)43/h3-14,17-18,24-25,40-43H,1-2,15-16,19-21H2.
What are the key properties of 4-[4-[[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[4-[[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 570.69 g/mol, XLogP of 7.42, 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-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54456907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).