(1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C21H16N2O4 — CID 7106940

IUPAC(1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESC[C@@H]1NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C21H16N2O4/c1-11-15-16(20(27)23(19(15)26)12-7-3-2-4-8-12)21(22-11)17(24)13-9-5-6-10-14(13)18(21)25/h2-11,15-16,22H,1H3/t11-,15+,16-/m0/s1
InChIKeyUCSAUIRKRFKHFA-XZJROXQQSA-N
MW360.37 g/mol
LogP1.60
Rot. Bonds1

About (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 7106940) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID7106940
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name(1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESC[C@@H]1NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C21H16N2O4/c1-11-15-16(20(27)23(19(15)26)12-7-3-2-4-8-12)21(22-11)17(24)13-9-5-6-10-14(13)18(21)25/h2-11,15-16,22H,1H3/t11-,15+,16-/m0/s1
InChIKeyUCSAUIRKRFKHFA-XZJROXQQSA-N
XLogP1.60
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 662622
(1S,3S,3aS,6aS)-1-methyl-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7506233
3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid
CID 124647192
(1S,3R,3aR,6aR)-5-(3-fluorophenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6351191
5-(3-bromophenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 3572267
(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
N-[4-[(1S,3R,3aS,6aS)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
CID 26518462
(1S,3R,3aR,6aR)-5-(4-chlorophenyl)-1'-[(4-fluorophenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 92538371
(1S,3aS,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11431035
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6580255
(1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 40845004

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 7106940) is (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is C[C@@H]1NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is UCSAUIRKRFKHFA-XZJROXQQSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-11-15-16(20(27)23(19(15)26)12-7-3-2-4-8-12)21(22-11)17(24)13-9-5-6-10-14(13)18(21)25/h2-11,15-16,22H,1H3/t11-,15+,16-/m0/s1.
What are the key properties of (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 360.37 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aS)-1-methyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 7106940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).