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

About 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

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 (PubChem CID 54435998) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	54435998
Molecular Formula	C23H29N3O3
Molecular Weight	395.50 g/mol
Exact Mass	395.22
IUPAC Name	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
SMILES	Cc1ccccc1N1CCN(CC(O)Cn2c(O)c3c(c2O)C2C=CC3C2)CC1
InChI	InChI=1S/C23H29N3O3/c1-15-4-2-3-5-19(15)25-10-8-24(9-11-25)13-18(27)14-26-22(28)20-16-6-7-17(12-16)21(20)23(26)29/h2-7,16-18,27-29H,8-14H2,1H3
InChIKey	WKTHAEGQEBQEDR-UHFFFAOYSA-N
XLogP	2.53
TPSA	72.10 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccccc1N1CCN(CC(O)Cn2c(O)c3c(c2O)C2C=CC3C2)CC1.

What is the InChIKey of 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?

The InChIKey is WKTHAEGQEBQEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-4-2-3-5-19(15)25-10-8-24(9-11-25)13-18(27)14-26-22(28)20-16-6-7-17(12-16)21(20)23(26)29/h2-7,16-18,27-29H,8-14H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 395.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54435998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).