(7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C20H25N5O3 — CID 54173334

IUPAC(7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3ncccn3)CC1)[C@H]1C=CC2C1
InChIInChI=1S/C20H25N5O3/c26-15(11-23-6-8-24(9-7-23)20-21-4-1-5-22-20)12-25-18(27)16-13-2-3-14(10-13)17(16)19(25)28/h1-5,13-15,26-28H,6-12H2/t13-,14?,15?/m0/s1
InChIKeyOWNXHCCRJLLJHG-NFOMZHRRSA-N
MW383.45 g/mol
LogP1.01
Rot. Bonds5

About (7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54173334) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54173334
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3ncccn3)CC1)[C@H]1C=CC2C1
InChIInChI=1S/C20H25N5O3/c26-15(11-23-6-8-24(9-7-23)20-21-4-1-5-22-20)12-25-18(27)16-13-2-3-14(10-13)17(16)19(25)28/h1-5,13-15,26-28H,6-12H2/t13-,14?,15?/m0/s1
InChIKeyOWNXHCCRJLLJHG-NFOMZHRRSA-N
XLogP1.01
TPSA97.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 54462148
CID 54462148
(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54462149
(7R)-4-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53662304
4-[2-(Pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53662305
(7R)-4-[2-[(4-chlorophenyl)methoxy]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53666132
[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] 2-methylpropanoate
CID 53674708
5,6-Dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,7-dihydroisoindole-1,3-diol
CID 53685894
(7R)-4-[2-(cyclohexylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53695698
(7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9-triene-3,5-diol
CID 53705801
2-[2-Hydroxy-3-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propyl]-4,7-dihydroisoindole-1,3-diol
CID 53722279
5-Methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53731757
[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] butanoate
CID 53755385

Frequently Asked Questions

What is the IUPAC name of (7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54173334) is (7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-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(c3ncccn3)CC1)[C@H]1C=CC2C1.
What is the InChIKey of (7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is OWNXHCCRJLLJHG-NFOMZHRRSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-15(11-23-6-8-24(9-7-23)20-21-4-1-5-22-20)12-25-18(27)16-13-2-3-14(10-13)17(16)19(25)28/h1-5,13-15,26-28H,6-12H2/t13-,14?,15?/m0/s1.
What are the key properties of (7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 383.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54173334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).