1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride

C14H20ClN3O3 — CID 154899860

IUPAC1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride
SMILESCOc1cccn(CC(=O)N2CC[C@H]3CNC[C@H]32)c1=O.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-20-12-3-2-5-16(14(12)19)9-13(18)17-6-4-10-7-15-8-11(10)17;/h2-3,5,10-11,15H,4,6-9H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyXNTKWVSNJMBMTN-VZXYPILPSA-N
MW313.79 g/mol
LogP0.10
Rot. Bonds3

About 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride

1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride (PubChem CID 154899860) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride
PubChem CID154899860
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride
SMILESCOc1cccn(CC(=O)N2CC[C@H]3CNC[C@H]32)c1=O.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-20-12-3-2-5-16(14(12)19)9-13(18)17-6-4-10-7-15-8-11(10)17;/h2-3,5,10-11,15H,4,6-9H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyXNTKWVSNJMBMTN-VZXYPILPSA-N
XLogP0.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride with MolForge

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Related Compounds

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1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-methoxyethanone
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3-methoxy-1-[2-[2-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
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3-methoxy-1-(2-oxo-2-thiomorpholin-4-ylethyl)pyridin-2-one
CID 72931086
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81122591
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]butan-1-one
CID 43594752
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one
CID 62367113
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3-methoxy-1-[2-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride?
The IUPAC name of 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride (CID 154899860) is 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride?
The canonical SMILES for 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride is COc1cccn(CC(=O)N2CC[C@H]3CNC[C@H]32)c1=O.Cl.
What is the InChIKey of 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride?
The InChIKey is XNTKWVSNJMBMTN-VZXYPILPSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-20-12-3-2-5-16(14(12)19)9-13(18)17-6-4-10-7-15-8-11(10)17;/h2-3,5,10-11,15H,4,6-9H2,1H3;1H/t10-,11+;/m0./s1.
What are the key properties of 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride?
1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride is sourced from PubChem (CID 154899860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).