(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile

C21H15N3O4 — CID 101249053

IUPAC(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile
SMILESCOc1ccc([C@@H]2OC(C#N)(C#N)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C21H15N3O4/c1-27-15-9-7-13(8-10-15)18-16-17(21(11-22,12-23)28-18)20(26)24(19(16)25)14-5-3-2-4-6-14/h2-10,16-18H,1H3/t16-,17-,18+/m1/s1
InChIKeyDTXFLMFDGSPOKC-KURKYZTESA-N
MW373.37 g/mol
LogP2.36
Rot. Bonds3

About (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile

(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile (PubChem CID 101249053) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile
PubChem CID101249053
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile
SMILESCOc1ccc([C@@H]2OC(C#N)(C#N)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C21H15N3O4/c1-27-15-9-7-13(8-10-15)18-16-17(21(11-22,12-23)28-18)20(26)24(19(16)25)14-5-3-2-4-6-14/h2-10,16-18H,1H3/t16-,17-,18+/m1/s1
InChIKeyDTXFLMFDGSPOKC-KURKYZTESA-N
XLogP2.36
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aR,6aR)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27760686
5-(4-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2840582
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
(3S,3aR,6aS)-3,5-bis(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1043935
(1R,3aR,6aS)-5-(3-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51580202
7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5234641
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(1R,3aS,6aS)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98169553
(1S,3aR,6aR)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7073029
(1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11878301
(1S,3aR,6aR)-1-(2-fluorophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6547422

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile?
The IUPAC name of (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile (CID 101249053) is (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile.
What is the SMILES notation for (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile?
The canonical SMILES for (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile is COc1ccc([C@@H]2OC(C#N)(C#N)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile?
The InChIKey is DTXFLMFDGSPOKC-KURKYZTESA-N. The full InChI is InChI=1S/C21H15N3O4/c1-27-15-9-7-13(8-10-15)18-16-17(21(11-22,12-23)28-18)20(26)24(19(16)25)14-5-3-2-4-6-14/h2-10,16-18H,1H3/t16-,17-,18+/m1/s1.
What are the key properties of (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile?
(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile has a molecular weight of 373.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile is sourced from PubChem (CID 101249053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).