[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

C20H26N4O2 — CID 97421609

IUPAC[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C20H26N4O2/c1-3-24-17(11-15(2)22-24)19(25)23-12-16-7-6-9-20(16,13-23)14-26-18-8-4-5-10-21-18/h4-5,8,10-11,16H,3,6-7,9,12-14H2,1-2H3/t16-,20+/m1/s1
InChIKeyWHAYBRPWGOYKEB-UZLBHIALSA-N
MW354.45 g/mol
LogP2.93
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 97421609) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID97421609
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C20H26N4O2/c1-3-24-17(11-15(2)22-24)19(25)23-12-16-7-6-9-20(16,13-23)14-26-18-8-4-5-10-21-18/h4-5,8,10-11,16H,3,6-7,9,12-14H2,1-2H3/t16-,20+/m1/s1
InChIKeyWHAYBRPWGOYKEB-UZLBHIALSA-N
XLogP2.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 97421609) is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is WHAYBRPWGOYKEB-UZLBHIALSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-24-17(11-15(2)22-24)19(25)23-12-16-7-6-9-20(16,13-23)14-26-18-8-4-5-10-21-18/h4-5,8,10-11,16H,3,6-7,9,12-14H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97421609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).