(3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C14H18N4O — CID 98819715

IUPAC(3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESC=CCN1CC[C@@H]2CN(c3cnccn3)C[C@H]2C1=O
InChIInChI=1S/C14H18N4O/c1-2-6-17-7-3-11-9-18(10-12(11)14(17)19)13-8-15-4-5-16-13/h2,4-5,8,11-12H,1,3,6-7,9-10H2/t11-,12-/m1/s1
InChIKeyMQMIKDCFEWMFBK-VXGBXAGGSA-N
MW258.32 g/mol
LogP0.95
Rot. Bonds3

About (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 98819715) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID98819715
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESC=CCN1CC[C@@H]2CN(c3cnccn3)C[C@H]2C1=O
InChIInChI=1S/C14H18N4O/c1-2-6-17-7-3-11-9-18(10-12(11)14(17)19)13-8-15-4-5-16-13/h2,4-5,8,11-12H,1,3,6-7,9-10H2/t11-,12-/m1/s1
InChIKeyMQMIKDCFEWMFBK-VXGBXAGGSA-N
XLogP0.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131648056
(3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124792581
(3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124799356
2-(pyrazine-2-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131654297
formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 171692489
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459
2-(3,5-dimethylpiperazin-1-yl)pyrazine
CID 62585562
N-prop-2-enyl-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 23607875
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
CID 125222291
N-prop-2-enyl-N'-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107808
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
CID 125223130
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 98819715) is (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is C=CCN1CC[C@@H]2CN(c3cnccn3)C[C@H]2C1=O.
What is the InChIKey of (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is MQMIKDCFEWMFBK-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H18N4O/c1-2-6-17-7-3-11-9-18(10-12(11)14(17)19)13-8-15-4-5-16-13/h2,4-5,8,11-12H,1,3,6-7,9-10H2/t11-,12-/m1/s1.
What are the key properties of (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 258.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-prop-2-enyl-2-pyrazin-2-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 98819715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).