2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid

C23H22N4O4 — CID 171907241

IUPAC2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H]3CN(c4ncccc4C(=O)O)C[C@@H]3[C@H]2c2ccccc2)no1
InChIInChI=1S/C23H22N4O4/c1-14-10-19(25-31-14)22(28)27-12-16-11-26(21-17(23(29)30)8-5-9-24-21)13-18(16)20(27)15-6-3-2-4-7-15/h2-10,16,18,20H,11-13H2,1H3,(H,29,30)/t16-,18-,20+/m0/s1
InChIKeyWDMCJNZFEMELLI-XKGZKEIXSA-N
MW418.45 g/mol
LogP3.03
Rot. Bonds4

About 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid

2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid (PubChem CID 171907241) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid
PubChem CID171907241
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H]3CN(c4ncccc4C(=O)O)C[C@@H]3[C@H]2c2ccccc2)no1
InChIInChI=1S/C23H22N4O4/c1-14-10-19(25-31-14)22(28)27-12-16-11-26(21-17(23(29)30)8-5-9-24-21)13-18(16)20(27)15-6-3-2-4-7-15/h2-10,16,18,20H,11-13H2,1H3,(H,29,30)/t16-,18-,20+/m0/s1
InChIKeyWDMCJNZFEMELLI-XKGZKEIXSA-N
XLogP3.03
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 171386718
2-(3,4-dimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 79181220
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171909788
[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 171907423
2-(2-ethylmorpholin-4-yl)pyridine-3-carboxylic acid
CID 43420791
2-[2-(naphthalen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboxylic acid
CID 66876216
[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 134700601
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129359483
2-(3-hydroxy-4-methoxypyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 121203872
(1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 138021828
(5-methyl-1,2-oxazol-3-yl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124761202

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid (CID 171907241) is 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid is Cc1cc(C(=O)N2C[C@@H]3CN(c4ncccc4C(=O)O)C[C@@H]3[C@H]2c2ccccc2)no1.
What is the InChIKey of 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is WDMCJNZFEMELLI-XKGZKEIXSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14-10-19(25-31-14)22(28)27-12-16-11-26(21-17(23(29)30)8-5-9-24-21)13-18(16)20(27)15-6-3-2-4-7-15/h2-10,16,18,20H,11-13H2,1H3,(H,29,30)/t16-,18-,20+/m0/s1.
What are the key properties of 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid?
2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 171907241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).