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

C28H19N3O3 — CID 100888078

IUPAC4-[(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
SMILESN#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C28H19N3O3/c29-17-18-13-15-20(16-14-18)25-24-26(34-31(25)21-9-2-1-3-10-21)28(33)30(27(24)32)23-12-6-8-19-7-4-5-11-22(19)23/h1-16,24-26H/t24-,25+,26-/m0/s1
InChIKeyAKUJOPCVVSTSBO-NXCFDTQHSA-N
MW445.48 g/mol
LogP4.76
Rot. Bonds3

About 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

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 (PubChem CID 100888078) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID100888078
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name4-[(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
SMILESN#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C28H19N3O3/c29-17-18-13-15-20(16-14-18)25-24-26(34-31(25)21-9-2-1-3-10-21)28(33)30(27(24)32)23-12-6-8-19-7-4-5-11-22(19)23/h1-16,24-26H/t24-,25+,26-/m0/s1
InChIKeyAKUJOPCVVSTSBO-NXCFDTQHSA-N
XLogP4.76
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.76
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

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,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,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
(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
(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,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 100883825
(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-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
CID 98362003
[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
4-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 27819882
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is AKUJOPCVVSTSBO-NXCFDTQHSA-N. The full InChI is InChI=1S/C28H19N3O3/c29-17-18-13-15-20(16-14-18)25-24-26(34-31(25)21-9-2-1-3-10-21)28(33)30(27(24)32)23-12-6-8-19-7-4-5-11-22(19)23/h1-16,24-26H/t24-,25+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.48 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100888078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).