4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C23H29N3O4 — CID 90993109

IUPAC4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCOc1ccccc1N1CCN(CCCOn2c(O)c3c(c2O)C2C=CC3C2)CC1
InChIInChI=1S/C23H29N3O4/c1-29-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-4-14-30-26-22(27)20-16-7-8-17(15-16)21(20)23(26)28/h2-3,5-8,16-17,27-28H,4,9-15H2,1H3
InChIKeyVKDIAWRMBXPFEX-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.69
Rot. Bonds7

About 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90993109) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90993109
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCOc1ccccc1N1CCN(CCCOn2c(O)c3c(c2O)C2C=CC3C2)CC1
InChIInChI=1S/C23H29N3O4/c1-29-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-4-14-30-26-22(27)20-16-7-8-17(15-16)21(20)23(26)28/h2-3,5-8,16-17,27-28H,4,9-15H2,1H3
InChIKeyVKDIAWRMBXPFEX-UHFFFAOYSA-N
XLogP2.69
TPSA70.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol
CID 90843825
2-[3-[4-(5-Fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91025255
1-[3-[4-(5-Fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 91381895
2-[3-[4-(4-Fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91473720
4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 53749611
4-[2-Hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53885204
2-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53906466
(7R)-4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54247051
4-[2-Hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54247052
(7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54435997
4-[2-Hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54435998

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90993109) is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is COc1ccccc1N1CCN(CCCOn2c(O)c3c(c2O)C2C=CC3C2)CC1.
What is the InChIKey of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is VKDIAWRMBXPFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-29-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-4-14-30-26-22(27)20-16-7-8-17(15-16)21(20)23(26)28/h2-3,5-8,16-17,27-28H,4,9-15H2,1H3.
What are the key properties of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 411.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90993109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).