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

C16H20N6O — CID 97402610

IUPAC[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C16H20N6O/c1-20-11-18-6-14(20)16(23)22-8-12-2-5-21(9-13(12)10-22)15-7-17-3-4-19-15/h3-4,6-7,11-13H,2,5,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyDXAPDGUQGYCOOF-QWHCGFSZSA-N
MW312.38 g/mol
LogP0.81
Rot. Bonds2

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

[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 97402610) has the molecular formula C16H20N6O and a molecular weight of 312.38 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]-(3-methylimidazol-4-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]-(3-methylimidazol-4-yl)methanone
PubChem CID97402610
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C16H20N6O/c1-20-11-18-6-14(20)16(23)22-8-12-2-5-21(9-13(12)10-22)15-7-17-3-4-19-15/h3-4,6-7,11-13H,2,5,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyDXAPDGUQGYCOOF-QWHCGFSZSA-N
XLogP0.81
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]-(3-methylimidazol-4-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]-(3-methylimidazol-4-yl)methanone (CID 97402610) is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-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]-(3-methylimidazol-4-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]-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)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]-(3-methylimidazol-4-yl)methanone?
The InChIKey is DXAPDGUQGYCOOF-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N6O/c1-20-11-18-6-14(20)16(23)22-8-12-2-5-21(9-13(12)10-22)15-7-17-3-4-19-15/h3-4,6-7,11-13H,2,5,8-10H2,1H3/t12-,13+/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]-(3-methylimidazol-4-yl)methanone?
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 312.38 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 97402610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).