2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

C17H24N2O — CID 98797995

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESC[C@@H]1c2cccn2CCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H24N2O/c1-12-16-3-2-6-18(16)7-8-19(12)17(20)11-15-10-13-4-5-14(15)9-13/h2-3,6,12-15H,4-5,7-11H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyIGCLVYIJCMUIKD-CBBWQLFWSA-N
MW272.39 g/mol
LogP3.22
Rot. Bonds2

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (PubChem CID 98797995) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
PubChem CID98797995
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESC[C@@H]1c2cccn2CCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H24N2O/c1-12-16-3-2-6-18(16)7-8-19(12)17(20)11-15-10-13-4-5-14(15)9-13/h2-3,6,12-15H,4-5,7-11H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyIGCLVYIJCMUIKD-CBBWQLFWSA-N
XLogP3.22
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (CID 98797995) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is C[C@@H]1c2cccn2CCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The InChIKey is IGCLVYIJCMUIKD-CBBWQLFWSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-16-3-2-6-18(16)7-8-19(12)17(20)11-15-10-13-4-5-14(15)9-13/h2-3,6,12-15H,4-5,7-11H2,1H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone has a molecular weight of 272.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is sourced from PubChem (CID 98797995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).