(7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C26H34ClN3O3 — CID 54245084

IUPAC(7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCOC(CN1CCN(c2cccc(Cl)c2)CC1)Cn1c(O)c2c(c1O)[C@H]1C=CC2C1
InChIInChI=1S/C26H34ClN3O3/c1-2-3-13-33-22(16-28-9-11-29(12-10-28)21-6-4-5-20(27)15-21)17-30-25(31)23-18-7-8-19(14-18)24(23)26(30)32/h4-8,15,18-19,22,31-32H,2-3,9-14,16-17H2,1H3/t18-,19?,22?/m0/s1
InChIKeyQSRXUVKYJVWQBH-PGFLUOATSA-N
MW472.03 g/mol
LogP4.70
Rot. Bonds9

About (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54245084) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54245084
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC Name(7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCOC(CN1CCN(c2cccc(Cl)c2)CC1)Cn1c(O)c2c(c1O)[C@H]1C=CC2C1
InChIInChI=1S/C26H34ClN3O3/c1-2-3-13-33-22(16-28-9-11-29(12-10-28)21-6-4-5-20(27)15-21)17-30-25(31)23-18-7-8-19(14-18)24(23)26(30)32/h4-8,15,18-19,22,31-32H,2-3,9-14,16-17H2,1H3/t18-,19?,22?/m0/s1
InChIKeyQSRXUVKYJVWQBH-PGFLUOATSA-N
XLogP4.70
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54245084) is (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)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 (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CCCCOC(CN1CCN(c2cccc(Cl)c2)CC1)Cn1c(O)c2c(c1O)[C@H]1C=CC2C1.
What is the InChIKey of (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is QSRXUVKYJVWQBH-PGFLUOATSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-2-3-13-33-22(16-28-9-11-29(12-10-28)21-6-4-5-20(27)15-21)17-30-25(31)23-18-7-8-19(14-18)24(23)26(30)32/h4-8,15,18-19,22,31-32H,2-3,9-14,16-17H2,1H3/t18-,19?,22?/m0/s1.
What are the key properties of (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 472.03 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54245084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).