(3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H19N3O3 — CID 11888971

IUPAC(3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccnc2)C1=O
InChIInChI=1S/C23H19N3O3/c1-15-8-5-6-12-18(15)25-22(27)19-20(16-9-7-13-24-14-16)26(29-21(19)23(25)28)17-10-3-2-4-11-17/h2-14,19-21H,1H3/t19-,20-,21-/m0/s1
InChIKeyOKIOGBUHXQLPFA-ACRUOGEOSA-N
MW385.42 g/mol
LogP3.44
Rot. Bonds3

About (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11888971) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID11888971
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccnc2)C1=O
InChIInChI=1S/C23H19N3O3/c1-15-8-5-6-12-18(15)25-22(27)19-20(16-9-7-13-24-14-16)26(29-21(19)23(25)28)17-10-3-2-4-11-17/h2-14,19-21H,1H3/t19-,20-,21-/m0/s1
InChIKeyOKIOGBUHXQLPFA-ACRUOGEOSA-N
XLogP3.44
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-diphenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 662085
(3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124775008
5-naphthalen-1-yl-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3713492
(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711976
(3R,3aS,6aS)-2-(4-bromophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589752
(3R,3aR,6aR)-5-(4-chlorophenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7460983
(3R,3aS,6aR)-3,5-bis(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2044007
(3S,3aR,6aS)-5-(2,6-dimethylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906805
(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441521
(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707752
(3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172316
(3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6587116

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11888971) is (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccnc2)C1=O.
What is the InChIKey of (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is OKIOGBUHXQLPFA-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-15-8-5-6-12-18(15)25-22(27)19-20(16-9-7-13-24-14-16)26(29-21(19)23(25)28)17-10-3-2-4-11-17/h2-14,19-21H,1H3/t19-,20-,21-/m0/s1.
What are the key properties of (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 385.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11888971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).