(3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C17H13N3O4 — CID 98198424

IUPAC(3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C17H13N3O4/c1-23-12-6-4-11(5-7-12)20-16(21)13-14(10-3-2-8-18-9-10)19-24-15(13)17(20)22/h2-9,13,15H,1H3/t13-,15-/m0/s1
InChIKeyGWYALUDMANGAQH-ZFWWWQNUSA-N
MW323.31 g/mol
LogP1.38
Rot. Bonds3

About (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98198424) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98198424
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C17H13N3O4/c1-23-12-6-4-11(5-7-12)20-16(21)13-14(10-3-2-8-18-9-10)19-24-15(13)17(20)22/h2-9,13,15H,1H3/t13-,15-/m0/s1
InChIKeyGWYALUDMANGAQH-ZFWWWQNUSA-N
XLogP1.38
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98198424) is (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GWYALUDMANGAQH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-23-12-6-4-11(5-7-12)20-16(21)13-14(10-3-2-8-18-9-10)19-24-15(13)17(20)22/h2-9,13,15H,1H3/t13-,15-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 323.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98198424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).