(3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione

C26H21NO2 — CID 2006130

IUPAC(3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@]3(CC4c5ccccc5C3c3ccccc34)C2=O)cc1
InChIInChI=1S/C26H21NO2/c1-16-10-12-17(13-11-16)27-23(28)15-26(25(27)29)14-22-18-6-2-4-8-20(18)24(26)21-9-5-3-7-19(21)22/h2-13,22,24H,14-15H2,1H3/t22?,24?,26-/m1/s1
InChIKeyOESOBPSXIRIDQX-HNHZEOAVSA-N
MW379.46 g/mol
LogP4.93
Rot. Bonds1

About (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione

(3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione (PubChem CID 2006130) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione
PubChem CID2006130
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Name(3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@]3(CC4c5ccccc5C3c3ccccc34)C2=O)cc1
InChIInChI=1S/C26H21NO2/c1-16-10-12-17(13-11-16)27-23(28)15-26(25(27)29)14-22-18-6-2-4-8-20(18)24(26)21-9-5-3-7-19(21)22/h2-13,22,24H,14-15H2,1H3/t22?,24?,26-/m1/s1
InChIKeyOESOBPSXIRIDQX-HNHZEOAVSA-N
XLogP4.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione with MolForge

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Related Compounds

(3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione
CID 40968977
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
(1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione
CID 102598089
1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 20607089
9-ethenyl-2-(4-fluorophenyl)-7-methyl-8-propan-2-ylidene-2-azaspiro[4.4]nonane-1,3-dione
CID 23741802
1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4-dione
CID 60837294
(1R,5R)-3-(4-methylphenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98114210
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
1-(4-methylphenyl)piperazine-2,6-dione
CID 82112672
(3R)-3-ethyl-3-methyl-1-phenylpyrrolidine-2,5-dione
CID 1331361
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione?
The IUPAC name of (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione (CID 2006130) is (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione.
What is the SMILES notation for (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione?
The canonical SMILES for (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione is Cc1ccc(N2C(=O)C[C@@]3(CC4c5ccccc5C3c3ccccc34)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione?
The InChIKey is OESOBPSXIRIDQX-HNHZEOAVSA-N. The full InChI is InChI=1S/C26H21NO2/c1-16-10-12-17(13-11-16)27-23(28)15-26(25(27)29)14-22-18-6-2-4-8-20(18)24(26)21-9-5-3-7-19(21)22/h2-13,22,24H,14-15H2,1H3/t22?,24?,26-/m1/s1.
What are the key properties of (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione?
(3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione has a molecular weight of 379.46 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione is sourced from PubChem (CID 2006130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).