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

C16H21N3O4 — CID 131691317

IUPAC(3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(C(=O)c3ccncc3OC)C[C@@H]2C1=O
InChIInChI=1S/C16H21N3O4/c1-22-6-5-18-8-11-9-19(10-13(11)16(18)21)15(20)12-3-4-17-7-14(12)23-2/h3-4,7,11,13H,5-6,8-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyVFWIJCCTOXDBMP-YPMHNXCESA-N
MW319.36 g/mol
LogP0.27
Rot. Bonds5

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

(3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 131691317) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-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-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID131691317
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(C(=O)c3ccncc3OC)C[C@@H]2C1=O
InChIInChI=1S/C16H21N3O4/c1-22-6-5-18-8-11-9-19(10-13(11)16(18)21)15(20)12-3-4-17-7-14(12)23-2/h3-4,7,11,13H,5-6,8-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyVFWIJCCTOXDBMP-YPMHNXCESA-N
XLogP0.27
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401738
(3,5-dimethylpiperazin-1-yl)-(3-methoxy-4-pyridinyl)methanone
CID 105064090
(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
(3aR,6aR)-5-(cyclopropylmethyl)-2-(2,4-dimethoxybenzoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155876393
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105064486
[(3aS,5R,6R,7aR)-5-(2,3-dimethoxyphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone
CID 176500300
(3-methoxy-4-pyridinyl)-morpholin-4-ylmethanone
CID 105063802
[4-(ethylamino)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062869
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062936
4-(3-methoxypyridine-4-carbonyl)piperazin-2-one
CID 105063980
[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid
CID 172912824
ethyl 1-(3-methoxypyridine-4-carbonyl)piperidine-4-carboxylate
CID 105064219

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-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-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 131691317) is (3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-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-(3-methoxypyridine-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-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COCCN1C[C@@H]2CN(C(=O)c3ccncc3OC)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is VFWIJCCTOXDBMP-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21N3O4/c1-22-6-5-18-8-11-9-19(10-13(11)16(18)21)15(20)12-3-4-17-7-14(12)23-2/h3-4,7,11,13H,5-6,8-10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 319.36 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 131691317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).