[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone

C16H22N4O2 — CID 127023631

IUPAC[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C16H22N4O2/c21-16(14-2-1-7-22-14)20-9-12-3-6-19(10-13(12)11-20)15-8-17-4-5-18-15/h4-5,8,12-14H,1-3,6-7,9-11H2/t12-,13+,14?/m0/s1
InChIKeyOVXJHFCFCFJKFV-WLDKUNSKSA-N
MW302.38 g/mol
LogP0.94
Rot. Bonds2

About [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone

[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone (PubChem CID 127023631) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone
PubChem CID127023631
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C16H22N4O2/c21-16(14-2-1-7-22-14)20-9-12-3-6-19(10-13(12)11-20)15-8-17-4-5-18-15/h4-5,8,12-14H,1-3,6-7,9-11H2/t12-,13+,14?/m0/s1
InChIKeyOVXJHFCFCFJKFV-WLDKUNSKSA-N
XLogP0.94
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone with MolForge

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Related Compounds

1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone
CID 97402608
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023630
[(5R)-10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-[(2R)-oxolan-2-yl]methanone
CID 97502462
[(5S)-10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-[(2R)-oxolan-2-yl]methanone
CID 97502463
(2S,3aR,7aR)-6-(3-fluorocyclobutanecarbonyl)-N-pyrazin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 129554135
(2S,3aR,7aR)-6-(1-fluorocyclobutanecarbonyl)-N-pyrazin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 129554163
(10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-[(2R)-oxolan-2-yl]methanone
CID 131652611
(2S,3aR,7aR)-6-(3,3-difluorocyclobutanecarbonyl)-N-pyrazin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131683561
(2S,3aS,7aS)-6-(3,3-difluorocyclobutanecarbonyl)-N-pyrazin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131686720
(2S,3aS,7aS)-6-(1-fluorocyclobutanecarbonyl)-N-pyrazin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131686780
(2S,3aS,7aS)-6-(1-fluorocyclopropanecarbonyl)-N-pyrazin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131687089
(10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-[(2S)-oxolan-2-yl]methanone
CID 133137539

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone (CID 127023631) is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone?
The InChIKey is OVXJHFCFCFJKFV-WLDKUNSKSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-16(14-2-1-7-22-14)20-9-12-3-6-19(10-13(12)11-20)15-8-17-4-5-18-15/h4-5,8,12-14H,1-3,6-7,9-11H2/t12-,13+,14?/m0/s1.
What are the key properties of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone?
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone has a molecular weight of 302.38 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 127023631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).