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

C17H13N3O3 — CID 7740931

IUPAC(3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C17H13N3O3/c1-10-4-6-12(7-5-10)20-16(21)13-14(11-3-2-8-18-9-11)19-23-15(13)17(20)22/h2-9,13,15H,1H3/t13-,15+/m1/s1
InChIKeyCNSQTPWCHATLQE-HIFRSBDPSA-N
MW307.31 g/mol
LogP1.68
Rot. Bonds2

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

(3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7740931) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7740931
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C17H13N3O3/c1-10-4-6-12(7-5-10)20-16(21)13-14(11-3-2-8-18-9-11)19-23-15(13)17(20)22/h2-9,13,15H,1H3/t13-,15+/m1/s1
InChIKeyCNSQTPWCHATLQE-HIFRSBDPSA-N
XLogP1.68
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7740931) is (3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1.
What is the InChIKey of (3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is CNSQTPWCHATLQE-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-10-4-6-12(7-5-10)20-16(21)13-14(11-3-2-8-18-9-11)19-23-15(13)17(20)22/h2-9,13,15H,1H3/t13-,15+/m1/s1.
What are the key properties of (3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 307.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-methylphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7740931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).