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

C30H34N2O4 — CID 54135012

IUPAC4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-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(C2CCCCC2n2c(O)c3c(c2O)C2(CC=C)C=CC3C2)c1O
InChIInChI=1S/C30H34N2O4/c1-3-11-29-13-9-17(15-29)21-23(29)27(35)31(25(21)33)19-7-5-6-8-20(19)32-26(34)22-18-10-14-30(16-18,12-4-2)24(22)28(32)36/h3-4,9-10,13-14,17-20,33-36H,1-2,5-8,11-12,15-16H2
InChIKeyNXBLZQMYNFRQDU-UHFFFAOYSA-N
MW486.61 g/mol
LogP6.21
Rot. Bonds6

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

4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54135012) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54135012
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-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(C2CCCCC2n2c(O)c3c(c2O)C2(CC=C)C=CC3C2)c1O
InChIInChI=1S/C30H34N2O4/c1-3-11-29-13-9-17(15-29)21-23(29)27(35)31(25(21)33)19-7-5-6-8-20(19)32-26(34)22-18-10-14-30(16-18,12-4-2)24(22)28(32)36/h3-4,9-10,13-14,17-20,33-36H,1-2,5-8,11-12,15-16H2
InChIKeyNXBLZQMYNFRQDU-UHFFFAOYSA-N
XLogP6.21
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54135012) is 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-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-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-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(C2CCCCC2n2c(O)c3c(c2O)C2(CC=C)C=CC3C2)c1O.
What is the InChIKey of 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is NXBLZQMYNFRQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-3-11-29-13-9-17(15-29)21-23(29)27(35)31(25(21)33)19-7-5-6-8-20(19)32-26(34)22-18-10-14-30(16-18,12-4-2)24(22)28(32)36/h3-4,9-10,13-14,17-20,33-36H,1-2,5-8,11-12,15-16H2.
What are the key properties of 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 486.61 g/mol, XLogP of 6.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)cyclohexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54135012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).