(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

C22H27N3O3 — CID 54247051

IUPAC(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
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3ccccc3)CC1)[C@H]1C=CC2C1
InChIInChI=1S/C22H27N3O3/c26-18(13-23-8-10-24(11-9-23)17-4-2-1-3-5-17)14-25-21(27)19-15-6-7-16(12-15)20(19)22(25)28/h1-7,15-16,18,26-28H,8-14H2/t15-,16?,18?/m0/s1
InChIKeyQTZPRYQXOLUURA-HJOIGYKYSA-N
MW381.48 g/mol
LogP2.22
Rot. Bonds5

About (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

(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 (PubChem CID 54247051) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54247051
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(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
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3ccccc3)CC1)[C@H]1C=CC2C1
InChIInChI=1S/C22H27N3O3/c26-18(13-23-8-10-24(11-9-23)17-4-2-1-3-5-17)14-25-21(27)19-15-6-7-16(12-15)20(19)22(25)28/h1-7,15-16,18,26-28H,8-14H2/t15-,16?,18?/m0/s1
InChIKeyQTZPRYQXOLUURA-HJOIGYKYSA-N
XLogP2.22
TPSA72.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
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-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54255347
(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90733532
(1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90851253
(1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90973628
(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91026524
4-(4-Fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91267177
(1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91428014
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
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
4-Phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 12921887
4-[2-Hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53652004
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1c2c(c(O)n1CC(O)CN1CCN(c3ccccc3)CC1)[C@H]1C=CC2C1.
What is the InChIKey of (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?
The InChIKey is QTZPRYQXOLUURA-HJOIGYKYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-18(13-23-8-10-24(11-9-23)17-4-2-1-3-5-17)14-25-21(27)19-15-6-7-16(12-15)20(19)22(25)28/h1-7,15-16,18,26-28H,8-14H2/t15-,16?,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54247051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).