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

C18H22N4O2 — CID 110142116

IUPAC1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2C[C@H]3CC[C@H](Oc4cccnc4)[C@H]3C2)c1
InChIInChI=1S/C18H22N4O2/c1-13-7-20-22(9-13)12-18(23)21-10-14-4-5-17(16(14)11-21)24-15-3-2-6-19-8-15/h2-3,6-9,14,16-17H,4-5,10-12H2,1H3/t14-,16+,17+/m1/s1
InChIKeySUNDLMDTEWTPOD-PVAVHDDUSA-N
MW326.40 g/mol
LogP1.90
Rot. Bonds4

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

1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 110142116) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID110142116
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2C[C@H]3CC[C@H](Oc4cccnc4)[C@H]3C2)c1
InChIInChI=1S/C18H22N4O2/c1-13-7-20-22(9-13)12-18(23)21-10-14-4-5-17(16(14)11-21)24-15-3-2-6-19-8-15/h2-3,6-9,14,16-17H,4-5,10-12H2,1H3/t14-,16+,17+/m1/s1
InChIKeySUNDLMDTEWTPOD-PVAVHDDUSA-N
XLogP1.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone with MolForge

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Related Compounds

1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214
1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone
CID 110121556
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 110142297
2-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-piperidin-1-ylethanone
CID 110131181
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 110131341
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110131221
1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110146883
[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 110142072
1-(3-hydroxyazetidin-1-yl)-2-(4-methylpyrazol-1-yl)ethanone
CID 156799354
1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110128649
2-[(3S)-1-[2-(4-methylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136763573
(3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110131205

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 110142116) is 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2C[C@H]3CC[C@H](Oc4cccnc4)[C@H]3C2)c1.
What is the InChIKey of 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is SUNDLMDTEWTPOD-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-7-20-22(9-13)12-18(23)21-10-14-4-5-17(16(14)11-21)24-15-3-2-6-19-8-15/h2-3,6-9,14,16-17H,4-5,10-12H2,1H3/t14-,16+,17+/m1/s1.
What are the key properties of 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 110142116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).