2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H25NO2 — CID 140915298

IUPAC2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1(C)[C@@H]2CCC1(C)[C@@H](N1C(=O)C3CC=CCC3C1=O)C2
InChIInChI=1S/C18H25NO2/c1-17(2)11-8-9-18(17,3)14(10-11)19-15(20)12-6-4-5-7-13(12)16(19)21/h4-5,11-14H,6-10H2,1-3H3/t11-,12?,13?,14+,18?/m1/s1
InChIKeyVNEXJCVODTZDIJ-BGNPCFTHSA-N
MW287.40 g/mol
LogP3.15
Rot. Bonds1

About 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 140915298) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID140915298
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1(C)[C@@H]2CCC1(C)[C@@H](N1C(=O)C3CC=CCC3C1=O)C2
InChIInChI=1S/C18H25NO2/c1-17(2)11-8-9-18(17,3)14(10-11)19-15(20)12-6-4-5-7-13(12)16(19)21/h4-5,11-14H,6-10H2,1-3H3/t11-,12?,13?,14+,18?/m1/s1
InChIKeyVNEXJCVODTZDIJ-BGNPCFTHSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 170788280
4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
CID 170788284
(1R,7R,8S,11S)-4-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557113
(1S,7S,8R,11R)-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124827122
(1R,7S,9S,12R)-4-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[7.4.0.02,6.07,12]tridecane-3,5-dione
CID 98164138
(1R,7R,8S,9S,10R,11S)-9,10-dibromo-4-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98557427
(3aR,7aS)-2-[1-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990186
(1R,2R,4S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 123374537
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
1-[1-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-3H-indol-2-one
CID 11314167
4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 155027116
(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 23309661

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 140915298) is 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1(C)[C@@H]2CCC1(C)[C@@H](N1C(=O)C3CC=CCC3C1=O)C2.
What is the InChIKey of 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VNEXJCVODTZDIJ-BGNPCFTHSA-N. The full InChI is InChI=1S/C18H25NO2/c1-17(2)11-8-9-18(17,3)14(10-11)19-15(20)12-6-4-5-7-13(12)16(19)21/h4-5,11-14H,6-10H2,1-3H3/t11-,12?,13?,14+,18?/m1/s1.
What are the key properties of 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 287.40 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 140915298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).