4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid

C26H23N3O5 — CID 51656438

IUPAC4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
SMILESCN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C26H23N3O5/c1-27(2)18-12-8-16(9-13-18)22-21-23(34-29(22)20-6-4-3-5-7-20)25(31)28(24(21)30)19-14-10-17(11-15-19)26(32)33/h3-15,21-23H,1-2H3,(H,32,33)/t21-,22+,23-/m0/s1
InChIKeyJAFDXWVQNKUNSI-ZRBLBEILSA-N
MW457.49 g/mol
LogP3.50
Rot. Bonds5

About 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid

4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (PubChem CID 51656438) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
PubChem CID51656438
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
SMILESCN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C26H23N3O5/c1-27(2)18-12-8-16(9-13-18)22-21-23(34-29(22)20-6-4-3-5-7-20)25(31)28(24(21)30)19-14-10-17(11-15-19)26(32)33/h3-15,21-23H,1-2H3,(H,32,33)/t21-,22+,23-/m0/s1
InChIKeyJAFDXWVQNKUNSI-ZRBLBEILSA-N
XLogP3.50
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 99735447
(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347606
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404
(3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2002912
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98375722
3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3841330
(3S,3aS,6aR)-3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27761282
(3S,3aR,6aS)-3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2009981
(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-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 70682486

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?
The IUPAC name of 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (CID 51656438) is 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?
The canonical SMILES for 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1.
What is the InChIKey of 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?
The InChIKey is JAFDXWVQNKUNSI-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-27(2)18-12-8-16(9-13-18)22-21-23(34-29(22)20-6-4-3-5-7-20)25(31)28(24(21)30)19-14-10-17(11-15-19)26(32)33/h3-15,21-23H,1-2H3,(H,32,33)/t21-,22+,23-/m0/s1.
What are the key properties of 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?
4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid has a molecular weight of 457.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is sourced from PubChem (CID 51656438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).