N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide

C27H25N3O4 — CID 93116496

IUPACN-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(NC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C27H25N3O4/c1-3-18-9-15-21(16-10-18)29-26(32)23-24(19-11-13-20(14-12-19)28-17(2)31)30(34-25(23)27(29)33)22-7-5-4-6-8-22/h4-16,23-25H,3H2,1-2H3,(H,28,31)/t23-,24-,25+/m1/s1
InChIKeyJUHQTEMNFGERIA-SDHSZQHLSA-N
MW455.51 g/mol
LogP4.26
Rot. Bonds5

About N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide

N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide (PubChem CID 93116496) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide
PubChem CID93116496
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(NC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C27H25N3O4/c1-3-18-9-15-21(16-10-18)29-26(32)23-24(19-11-13-20(14-12-19)28-17(2)31)30(34-25(23)27(29)33)22-7-5-4-6-8-22/h4-16,23-25H,3H2,1-2H3,(H,28,31)/t23-,24-,25+/m1/s1
InChIKeyJUHQTEMNFGERIA-SDHSZQHLSA-N
XLogP4.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide with MolForge

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Related Compounds

(3S,3aR,6aR)-3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349710
[4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 98172166
(3S,3aR,6aR)-3-(4-ethylphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124775214
(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
(3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98162748
(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
(3S,3aR,6aR)-3-(4-ethylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27829780
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7321631
(3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92540151

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide (CID 93116496) is N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide is CCc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(NC(C)=O)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide?
The InChIKey is JUHQTEMNFGERIA-SDHSZQHLSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-3-18-9-15-21(16-10-18)29-26(32)23-24(19-11-13-20(14-12-19)28-17(2)31)30(34-25(23)27(29)33)22-7-5-4-6-8-22/h4-16,23-25H,3H2,1-2H3,(H,28,31)/t23-,24-,25+/m1/s1.
What are the key properties of N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide?
N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide has a molecular weight of 455.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 93116496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).