1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one

C24H28N4O2 — CID 171907522

IUPAC1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@@H]2CN(Cc3nc4ncccc4o3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-16(2)11-22(29)28-13-18-12-27(14-19(18)23(28)17-7-4-3-5-8-17)15-21-26-24-20(30-21)9-6-10-25-24/h3-10,16,18-19,23H,11-15H2,1-2H3/t18-,19-,23+/m0/s1
InChIKeyYUNRCGFMSDQXAF-SFYKDHMMSA-N
MW404.51 g/mol
LogP3.90
Rot. Bonds5

About 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one

1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one (PubChem CID 171907522) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
PubChem CID171907522
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@@H]2CN(Cc3nc4ncccc4o3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-16(2)11-22(29)28-13-18-12-27(14-19(18)23(28)17-7-4-3-5-8-17)15-21-26-24-20(30-21)9-6-10-25-24/h3-10,16,18-19,23H,11-15H2,1-2H3/t18-,19-,23+/m0/s1
InChIKeyYUNRCGFMSDQXAF-SFYKDHMMSA-N
XLogP3.90
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 171908743
(4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918755
[(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
N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
CID 171907605
1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
CID 172897123
3-([1,3]oxazolo[4,5-b]pyridin-2-yl)propanoic acid
CID 82403009
1-[(3aR,4S,6aS)-2-(4-methyl-1,3-oxazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 170513193
[(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone
CID 171908141
formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate
CID 171707394
[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 171915609
1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 171913808
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one (CID 171907522) is 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1C[C@@H]2CN(Cc3nc4ncccc4o3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one?
The InChIKey is YUNRCGFMSDQXAF-SFYKDHMMSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16(2)11-22(29)28-13-18-12-27(14-19(18)23(28)17-7-4-3-5-8-17)15-21-26-24-20(30-21)9-6-10-25-24/h3-10,16,18-19,23H,11-15H2,1-2H3/t18-,19-,23+/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one?
1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one has a molecular weight of 404.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 171907522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).