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

C21H26N2O2 — CID 134454564

IUPAC4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@H]2CC(Oc3cccnc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C21H26N2O2/c1-15(16-4-6-19(24)7-5-16)12-23-13-17-9-21(10-18(17)14-23)25-20-3-2-8-22-11-20/h2-8,11,15,17-18,21,24H,9-10,12-14H2,1H3/t15?,17-,18+,21?
InChIKeyCALMHGFOUOCWBW-ZHFRAHACSA-N
MW338.45 g/mol
LogP3.68
Rot. Bonds5

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

4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol (PubChem CID 134454564) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
PubChem CID134454564
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@H]2CC(Oc3cccnc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C21H26N2O2/c1-15(16-4-6-19(24)7-5-16)12-23-13-17-9-21(10-18(17)14-23)25-20-3-2-8-22-11-20/h2-8,11,15,17-18,21,24H,9-10,12-14H2,1H3/t15?,17-,18+,21?
InChIKeyCALMHGFOUOCWBW-ZHFRAHACSA-N
XLogP3.68
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[(3aR,6aS)-5-pyridin-3-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-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The IUPAC name of 4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol (CID 134454564) is 4-[1-[(3aR,6aS)-5-pyridin-3-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-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The canonical SMILES for 4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol is CC(CN1C[C@H]2CC(Oc3cccnc3)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The InChIKey is CALMHGFOUOCWBW-ZHFRAHACSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15(16-4-6-19(24)7-5-16)12-23-13-17-9-21(10-18(17)14-23)25-20-3-2-8-22-11-20/h2-8,11,15,17-18,21,24H,9-10,12-14H2,1H3/t15?,17-,18+,21?.
What are the key properties of 4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol has a molecular weight of 338.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3aR,6aS)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol is sourced from PubChem (CID 134454564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).