(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C15H19N3O3 — CID 97401738

IUPAC(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]2C1=O
InChIInChI=1S/C15H19N3O3/c1-21-7-6-17-8-12-9-18(10-13(12)15(17)20)14(19)11-2-4-16-5-3-11/h2-5,12-13H,6-10H2,1H3/t12-,13+/m1/s1
InChIKeyUWZSHZLTHLZNJX-OLZOCXBDSA-N
MW289.33 g/mol
LogP0.26
Rot. Bonds4

About (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97401738) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97401738
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]2C1=O
InChIInChI=1S/C15H19N3O3/c1-21-7-6-17-8-12-9-18(10-13(12)15(17)20)14(19)11-2-4-16-5-3-11/h2-5,12-13H,6-10H2,1H3/t12-,13+/m1/s1
InChIKeyUWZSHZLTHLZNJX-OLZOCXBDSA-N
XLogP0.26
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691317
(3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131696574
(3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 125205857
(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377635
(3aS,6aR)-5-[(4-methoxyphenyl)methyl]-2-(pyridazine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 125206087
(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
(3aR,6aR)-2-[4-(methoxymethyl)benzoyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691254
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
(3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(2-methylpyrazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131681642
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
(3aR,6aS)-5-phenyl-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155862798
[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone
CID 97493563

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97401738) is (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COCCN1C[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is UWZSHZLTHLZNJX-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-7-6-17-8-12-9-18(10-13(12)15(17)20)14(19)11-2-4-16-5-3-11/h2-5,12-13H,6-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 289.33 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97401738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).