[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone

C18H22N4O — CID 136587756

IUPAC[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCCn1ncnc1-c1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)cc1
InChIInChI=1S/C18H22N4O/c1-2-22-17(19-12-20-22)13-6-8-14(9-7-13)18(23)21-10-15-4-3-5-16(15)11-21/h6-9,12,15-16H,2-5,10-11H2,1H3/t15-,16+
InChIKeyIFTZMWZPDACSHE-IYBDPMFKSA-N
MW310.40 g/mol
LogP2.84
Rot. Bonds3

About [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone

[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone (PubChem CID 136587756) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone
PubChem CID136587756
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCCn1ncnc1-c1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)cc1
InChIInChI=1S/C18H22N4O/c1-2-22-17(19-12-20-22)13-6-8-14(9-7-13)18(23)21-10-15-4-3-5-16(15)11-21/h6-9,12,15-16H,2-5,10-11H2,1H3/t15-,16+
InChIKeyIFTZMWZPDACSHE-IYBDPMFKSA-N
XLogP2.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone with MolForge

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Related Compounds

4-(2-ethyl-1,2,4-triazol-3-yl)benzamide
CID 91531944
1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 122571295
4-(2-ethyl-1,2,4-triazol-3-yl)phenol
CID 136641819
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(quinoxalin-6-yl)methanone
CID 121184096
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-(6-ethoxy-3-pyridinyl)methanone
CID 146080081
[4-(2-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 156517246
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylphenyl)methanone
CID 121451670
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone?
The IUPAC name of [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone (CID 136587756) is [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone.
What is the SMILES notation for [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone?
The canonical SMILES for [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone is CCn1ncnc1-c1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)cc1.
What is the InChIKey of [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone?
The InChIKey is IFTZMWZPDACSHE-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-22-17(19-12-20-22)13-6-8-14(9-7-13)18(23)21-10-15-4-3-5-16(15)11-21/h6-9,12,15-16H,2-5,10-11H2,1H3/t15-,16+.
What are the key properties of [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone?
[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone has a molecular weight of 310.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone is sourced from PubChem (CID 136587756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).