[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone

C18H29N5O3S — CID 40653181

IUPAC[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN4CCC[C@@H]4C3)C2)cnn1C
InChIInChI=1S/C18H29N5O3S/c1-14-17(11-19-20(14)2)27(25,26)23-8-3-5-15(12-23)18(24)22-10-9-21-7-4-6-16(21)13-22/h11,15-16H,3-10,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyWQHJUKPIGZTLOJ-JKSUJKDBSA-N
MW395.53 g/mol
LogP0.44
Rot. Bonds3

About [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone

[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 40653181) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID40653181
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN4CCC[C@@H]4C3)C2)cnn1C
InChIInChI=1S/C18H29N5O3S/c1-14-17(11-19-20(14)2)27(25,26)23-8-3-5-15(12-23)18(24)22-10-9-21-7-4-6-16(21)13-22/h11,15-16H,3-10,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyWQHJUKPIGZTLOJ-JKSUJKDBSA-N
XLogP0.44
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

[1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 19585634
[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51618591
(3R)-N-[2-(diethylamino)ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 51388846
(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 51388637
(3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 124768210
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 17025161
1,4-bis[(1,5-dimethylpyrazol-4-yl)sulfonyl]piperazine
CID 19582904
[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 22772856
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 15994845
[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 49457529

Frequently Asked Questions

What is the IUPAC name of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone (CID 40653181) is [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone is Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN4CCC[C@@H]4C3)C2)cnn1C.
What is the InChIKey of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is WQHJUKPIGZTLOJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-14-17(11-19-20(14)2)27(25,26)23-8-3-5-15(12-23)18(24)22-10-9-21-7-4-6-16(21)13-22/h11,15-16H,3-10,12-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 395.53 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 40653181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).