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

C26H19N3O3 — CID 51575701

IUPAC(3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccncc2)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C26H19N3O3/c30-25-22-23(18-13-15-27-16-14-18)29(19-9-2-1-3-10-19)32-24(22)26(31)28(25)21-12-6-8-17-7-4-5-11-20(17)21/h1-16,22-24H/t22-,23+,24-/m1/s1
InChIKeyZVNFNZGPNULSLH-TZRRMPRUSA-N
MW421.46 g/mol
LogP4.29
Rot. Bonds3

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

(3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51575701) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID51575701
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Name(3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccncc2)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C26H19N3O3/c30-25-22-23(18-13-15-27-16-14-18)29(19-9-2-1-3-10-19)32-24(22)26(31)28(25)21-12-6-8-17-7-4-5-11-20(17)21/h1-16,22-24H/t22-,23+,24-/m1/s1
InChIKeyZVNFNZGPNULSLH-TZRRMPRUSA-N
XLogP4.29
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.29
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

(3R,3aS,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100822613
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)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27819595
(3R,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51576243
4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
CID 100888078
5-naphthalen-1-yl-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3750519
(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
(3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528735
(3S,3aS,6aR)-5-naphthalen-1-yl-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2038621
[4-[(3S,3aR,6aR)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
CID 98382686
(3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 57328195
(3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773934

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51575701) is (3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccncc2)C(=O)N1c1cccc2ccccc12.
What is the InChIKey of (3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ZVNFNZGPNULSLH-TZRRMPRUSA-N. The full InChI is InChI=1S/C26H19N3O3/c30-25-22-23(18-13-15-27-16-14-18)29(19-9-2-1-3-10-19)32-24(22)26(31)28(25)21-12-6-8-17-7-4-5-11-20(17)21/h1-16,22-24H/t22-,23+,24-/m1/s1.
What are the key properties of (3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 421.46 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51575701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).