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

C26H34ClN3O3 — CID 54047993

IUPAC(7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCOC(CN1CCN(c2ccccc2Cl)CC1)Cn1c(O)c2c(c1O)[C@H]1C=CC2C1
InChIInChI=1S/C26H34ClN3O3/c1-2-3-14-33-20(16-28-10-12-29(13-11-28)22-7-5-4-6-21(22)27)17-30-25(31)23-18-8-9-19(15-18)24(23)26(30)32/h4-9,18-20,31-32H,2-3,10-17H2,1H3/t18-,19?,20?/m0/s1
InChIKeyLQWYXUUIHDZHPA-HDYDNRTBSA-N
MW472.03 g/mol
LogP4.70
Rot. Bonds9

About (7R)-4-[2-butoxy-3-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54047993) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is (7R)-4-[2-butoxy-3-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54047993
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC Name(7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCOC(CN1CCN(c2ccccc2Cl)CC1)Cn1c(O)c2c(c1O)[C@H]1C=CC2C1
InChIInChI=1S/C26H34ClN3O3/c1-2-3-14-33-20(16-28-10-12-29(13-11-28)22-7-5-4-6-21(22)27)17-30-25(31)23-18-8-9-19(15-18)24(23)26(30)32/h4-9,18-20,31-32H,2-3,10-17H2,1H3/t18-,19?,20?/m0/s1
InChIKeyLQWYXUUIHDZHPA-HDYDNRTBSA-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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Related Compounds

(6S,7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18601458
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
3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 70450921
[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54333508
[1-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 57081189
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635306
(2S)-1-benzhydryloxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 2327371
3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
CID 43538753
(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
CID 2101809
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
1-[4-(2-methoxyphenyl)piperazin-1-yl]octan-2-ol
CID 110181232
[4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone
CID 101339170

Frequently Asked Questions

What is the IUPAC name of (7R)-4-[2-butoxy-3-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54047993) is (7R)-4-[2-butoxy-3-[4-(2-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-(2-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-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CCCCOC(CN1CCN(c2ccccc2Cl)CC1)Cn1c(O)c2c(c1O)[C@H]1C=CC2C1.
What is the InChIKey of (7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is LQWYXUUIHDZHPA-HDYDNRTBSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-2-3-14-33-20(16-28-10-12-29(13-11-28)22-7-5-4-6-21(22)27)17-30-25(31)23-18-8-9-19(15-18)24(23)26(30)32/h4-9,18-20,31-32H,2-3,10-17H2,1H3/t18-,19?,20?/m0/s1.
What are the key properties of (7R)-4-[2-butoxy-3-[4-(2-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-(2-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-(2-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 54047993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).