[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone

C21H24N2O2 — CID 97421543

IUPAC[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1
InChIInChI=1S/C21H24N2O2/c24-20(18-5-2-1-3-6-18)23-13-19-7-4-10-21(19,15-23)16-25-14-17-8-11-22-12-9-17/h1-3,5-6,8-9,11-12,19H,4,7,10,13-16H2/t19-,21+/m1/s1
InChIKeyOEDPNXGWMLPSPG-CTNGQTDRSA-N
MW336.43 g/mol
LogP3.54
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone

[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone (PubChem CID 97421543) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone
PubChem CID97421543
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1
InChIInChI=1S/C21H24N2O2/c24-20(18-5-2-1-3-6-18)23-13-19-7-4-10-21(19,15-23)16-25-14-17-8-11-22-12-9-17/h1-3,5-6,8-9,11-12,19H,4,7,10,13-16H2/t19-,21+/m1/s1
InChIKeyOEDPNXGWMLPSPG-CTNGQTDRSA-N
XLogP3.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone (CID 97421543) is [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone?
The InChIKey is OEDPNXGWMLPSPG-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-20(18-5-2-1-3-6-18)23-13-19-7-4-10-21(19,15-23)16-25-14-17-8-11-22-12-9-17/h1-3,5-6,8-9,11-12,19H,4,7,10,13-16H2/t19-,21+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone?
[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone has a molecular weight of 336.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone is sourced from PubChem (CID 97421543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).