4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol

C20H25N3O2 — CID 138650278

IUPAC4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@H]2CC(Oc3cncnc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C20H25N3O2/c1-14(15-2-4-18(24)5-3-15)10-23-11-16-6-19(7-17(16)12-23)25-20-8-21-13-22-9-20/h2-5,8-9,13-14,16-17,19,24H,6-7,10-12H2,1H3/t14?,16-,17+,19?
InChIKeyQHUCMSNRMDWFKT-WPUGQYJPSA-N
MW339.44 g/mol
LogP3.08
Rot. Bonds5

About 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol

4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol (PubChem CID 138650278) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
PubChem CID138650278
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@H]2CC(Oc3cncnc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C20H25N3O2/c1-14(15-2-4-18(24)5-3-15)10-23-11-16-6-19(7-17(16)12-23)25-20-8-21-13-22-9-20/h2-5,8-9,13-14,16-17,19,24H,6-7,10-12H2,1H3/t14?,16-,17+,19?
InChIKeyQHUCMSNRMDWFKT-WPUGQYJPSA-N
XLogP3.08
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The IUPAC name of 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol (CID 138650278) is 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol.
What is the SMILES notation for 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The canonical SMILES for 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol is CC(CN1C[C@H]2CC(Oc3cncnc3)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The InChIKey is QHUCMSNRMDWFKT-WPUGQYJPSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14(15-2-4-18(24)5-3-15)10-23-11-16-6-19(7-17(16)12-23)25-20-8-21-13-22-9-20/h2-5,8-9,13-14,16-17,19,24H,6-7,10-12H2,1H3/t14?,16-,17+,19?.
What are the key properties of 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol has a molecular weight of 339.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol is sourced from PubChem (CID 138650278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).