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 54173335

IUPAC4-[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)C1C=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
InChIKeyOWNXHCCRJLLJHG-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.01
Rot. Bonds5

About 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

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 54173335) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 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 Name4-[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 CID54173335
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name4-[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)C1C=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
InChIKeyOWNXHCCRJLLJHG-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 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 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 54173335) is 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 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 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)C1C=CC2C1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 54173335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).