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

C14H20N4O — CID 125222221

IUPAC1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(c3cnccn3)CC[C@H]2C1
InChIInChI=1S/C14H20N4O/c1-2-14(19)18-8-11-3-6-17(9-12(11)10-18)13-7-15-4-5-16-13/h4-5,7,11-12H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
InChIKeyBXNYYZHDWZYBCH-RYUDHWBXSA-N
MW260.34 g/mol
LogP1.17
Rot. Bonds2

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

1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one (PubChem CID 125222221) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one
PubChem CID125222221
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(c3cnccn3)CC[C@H]2C1
InChIInChI=1S/C14H20N4O/c1-2-14(19)18-8-11-3-6-17(9-12(11)10-18)13-7-15-4-5-16-13/h4-5,7,11-12H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
InChIKeyBXNYYZHDWZYBCH-RYUDHWBXSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[4-(methoxymethyl)piperidin-1-yl]-[(3S,4S)-4-(methoxymethyl)-1-pyrazin-2-ylpyrrolidin-3-yl]methanone
CID 124052074
N-[2-(pyrazin-2-ylamino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 53502105
(3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 95042911
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
(3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97402510
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
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one
CID 97402611
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone
CID 97402616
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1-methylimidazol-2-yl)methanone
CID 97402617
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
CID 97508725
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylethanone
CID 97508726
1-[(3aR,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 97508727

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one?
The IUPAC name of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one (CID 125222221) is 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one?
The canonical SMILES for 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one is CCC(=O)N1C[C@@H]2CN(c3cnccn3)CC[C@H]2C1.
What is the InChIKey of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one?
The InChIKey is BXNYYZHDWZYBCH-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N4O/c1-2-14(19)18-8-11-3-6-17(9-12(11)10-18)13-7-15-4-5-16-13/h4-5,7,11-12H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one?
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one has a molecular weight of 260.34 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one is sourced from PubChem (CID 125222221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).