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

C19H24N4O2 — CID 97421485

IUPAC[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@H]3CCC[C@@]3(COCc3cccnc3)C2)n1
InChIInChI=1S/C19H24N4O2/c1-22-9-6-17(21-22)18(24)23-11-16-5-2-7-19(16,13-23)14-25-12-15-4-3-8-20-10-15/h3-4,6,8-10,16H,2,5,7,11-14H2,1H3/t16-,19+/m1/s1
InChIKeyADCFOTJZHPXNDE-APWZRJJASA-N
MW340.43 g/mol
LogP2.27
Rot. Bonds5

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

[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 97421485) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID97421485
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@H]3CCC[C@@]3(COCc3cccnc3)C2)n1
InChIInChI=1S/C19H24N4O2/c1-22-9-6-17(21-22)18(24)23-11-16-5-2-7-19(16,13-23)14-25-12-15-4-3-8-20-10-15/h3-4,6,8-10,16H,2,5,7,11-14H2,1H3/t16-,19+/m1/s1
InChIKeyADCFOTJZHPXNDE-APWZRJJASA-N
XLogP2.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4-{2-[(3-Fluorobenzyl)oxy]ethyl}piperidino)(1-methyl-1H-pyrazol-5-YL)methanone
CID 53150656
(1-ethyl-1H-pyrazol-5-yl)(4-{2-[(3-fluorobenzyl)oxy]ethyl}piperidino)methanone
CID 53150657
(1-Ethyl-1H-pyrazol-3-YL)(4-{2-[(3-fluorobenzyl)oxy]ethyl}piperidino)methanone
CID 53150658
(1-methylpyrazol-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419568
(2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97419873
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone
CID 97421127
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone
CID 97421566
[(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
[3-(1-Methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone
CID 118740909
[3-(1-Methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 118744891
4-(4-{1-Methyl-1H,4H,6H,7H-pyrano[4,3-C]pyrazol-3-YL}piperidine-1-carbonyl)pyridine
CID 91905679
(1-ethyl-1H-pyrazol-3-yl){4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]dec-2-yl}methanone
CID 91912413

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone (CID 97421485) is [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2C[C@H]3CCC[C@@]3(COCc3cccnc3)C2)n1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is ADCFOTJZHPXNDE-APWZRJJASA-N. The full InChI is InChI=1S/C19H24N4O2/c1-22-9-6-17(21-22)18(24)23-11-16-5-2-7-19(16,13-23)14-25-12-15-4-3-8-20-10-15/h3-4,6,8-10,16H,2,5,7,11-14H2,1H3/t16-,19+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone?
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 340.43 g/mol, XLogP of 2.27, 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-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97421485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).