(6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C20H29N5O3 — CID 154816505

IUPAC(6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCC[C@H]1[C@@H](C(=O)N2CCCCC2)C[C@H]2CN(C(=O)Cc3ccn[nH]3)CC(=O)N21
InChIInChI=1S/C20H29N5O3/c1-2-17-16(20(28)23-8-4-3-5-9-23)11-15-12-24(13-19(27)25(15)17)18(26)10-14-6-7-21-22-14/h6-7,15-17H,2-5,8-13H2,1H3,(H,21,22)/t15-,16-,17-/m0/s1
InChIKeyBOICALXKVBYXKJ-ULQDDVLXSA-N
MW387.48 g/mol
LogP0.80
Rot. Bonds4

About (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 154816505) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID154816505
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name(6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCC[C@H]1[C@@H](C(=O)N2CCCCC2)C[C@H]2CN(C(=O)Cc3ccn[nH]3)CC(=O)N21
InChIInChI=1S/C20H29N5O3/c1-2-17-16(20(28)23-8-4-3-5-9-23)11-15-12-24(13-19(27)25(15)17)18(26)10-14-6-7-21-22-14/h6-7,15-17H,2-5,8-13H2,1H3,(H,21,22)/t15-,16-,17-/m0/s1
InChIKeyBOICALXKVBYXKJ-ULQDDVLXSA-N
XLogP0.80
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

1-[2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 51104533
1-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}azepan-2-one
CID 56739117
4-(cyclohexylmethyl)-3-[2-oxo-2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-2-piperazinone
CID 56900947
1-{2-[3-(1H-Pyrazol-3-YL)piperidin-1-YL]ethyl}pyrrolidin-2-one
CID 72153927
1-[4-oxo-4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]butyl]pyrrolidin-2-one
CID 110270976
(2S)-1-morpholin-4-yl-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 94809106
2-[(2R)-1-methylpiperidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 126451751
(3S)-1-[(2S)-2-(1H-pyrazol-5-yl)propanoyl]piperidine-3-carboxamide
CID 172908573
3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 72137314
[3-(1H-pyrazol-5-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 72148177
2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72153925
2-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 95760347

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 154816505) is (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is CC[C@H]1[C@@H](C(=O)N2CCCCC2)C[C@H]2CN(C(=O)Cc3ccn[nH]3)CC(=O)N21.
What is the InChIKey of (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is BOICALXKVBYXKJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-2-17-16(20(28)23-8-4-3-5-9-23)11-15-12-24(13-19(27)25(15)17)18(26)10-14-6-7-21-22-14/h6-7,15-17H,2-5,8-13H2,1H3,(H,21,22)/t15-,16-,17-/m0/s1.
What are the key properties of (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 387.48 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 154816505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).