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

C15H22N4O2 — CID 97402608

IUPAC1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C15H22N4O2/c1-2-21-11-15(20)19-8-12-3-6-18(9-13(12)10-19)14-7-16-4-5-17-14/h4-5,7,12-13H,2-3,6,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyFUXLSDKTPIITCV-QWHCGFSZSA-N
MW290.37 g/mol
LogP0.80
Rot. Bonds4

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

1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone (PubChem CID 97402608) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone
PubChem CID97402608
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C15H22N4O2/c1-2-21-11-15(20)19-8-12-3-6-18(9-13(12)10-19)14-7-16-4-5-17-14/h4-5,7,12-13H,2-3,6,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyFUXLSDKTPIITCV-QWHCGFSZSA-N
XLogP0.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone 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]propan-1-one
CID 97402611
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]-3-methylbutan-1-one
CID 97508727
2-Methoxy-1-(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethanone
CID 118743166
[(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
2-Ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52992542
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 127023810
N-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 128998116
N-methyl-N-[[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 129342132
N-methyl-N-[[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 129342133
2-Methoxy-1-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)ethanone
CID 97412092
4-Methyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471372

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone?
The IUPAC name of 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) is 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone is CCOCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone?
The InChIKey is FUXLSDKTPIITCV-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-2-21-11-15(20)19-8-12-3-6-18(9-13(12)10-19)14-7-16-4-5-17-14/h4-5,7,12-13H,2-3,6,8-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone?
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone has a molecular weight of 290.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone is sourced from PubChem (CID 97402608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).