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

C21H23Cl2N3O3 — CID 90893216

IUPAC4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1OCCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)C1C=CC2C1
InChIInChI=1S/C21H23Cl2N3O3/c22-16-4-3-15(12-17(16)23)25-7-5-24(6-8-25)9-10-29-26-20(27)18-13-1-2-14(11-13)19(18)21(26)28/h1-4,12-14,27-28H,5-11H2
InChIKeyAAANYVDZSAMYTQ-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.60
Rot. Bonds5

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

4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90893216) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90893216
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1OCCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)C1C=CC2C1
InChIInChI=1S/C21H23Cl2N3O3/c22-16-4-3-15(12-17(16)23)25-7-5-24(6-8-25)9-10-29-26-20(27)18-13-1-2-14(11-13)19(18)21(26)28/h1-4,12-14,27-28H,5-11H2
InChIKeyAAANYVDZSAMYTQ-UHFFFAOYSA-N
XLogP3.60
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7R)-4-[2-butoxy-3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53666902
(7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-decoxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 53782376
(7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 53853471
(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
(7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54049540
4-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54049541
(7R)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54113219
4-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54113220
[1-[4-(3-Chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate
CID 54216933
[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]propan-2-yl] acetate
CID 54216934
(7S)-4-[2-butoxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54237223
(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90893216) is 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1OCCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)C1C=CC2C1.
What is the InChIKey of 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is AAANYVDZSAMYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c22-16-4-3-15(12-17(16)23)25-7-5-24(6-8-25)9-10-29-26-20(27)18-13-1-2-14(11-13)19(18)21(26)28/h1-4,12-14,27-28H,5-11H2.
What are the key properties of 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 436.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90893216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).