4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione

C22H31NO3 — CID 144530534

IUPAC4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione
SMILESCC(=O)CN1C(=O)C2CC3CCC4=C(CCCC4(C)C)C3(C)CC2C1=O
InChIInChI=1S/C22H31NO3/c1-13(24)12-23-19(25)15-10-14-7-8-17-18(6-5-9-21(17,2)3)22(14,4)11-16(15)20(23)26/h14-16H,5-12H2,1-4H3
InChIKeySSIXCKLIHYXFTO-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.89
Rot. Bonds2

About 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione

4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione (PubChem CID 144530534) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione.

Molecular Properties

Compound Name4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione
PubChem CID144530534
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione
SMILESCC(=O)CN1C(=O)C2CC3CCC4=C(CCCC4(C)C)C3(C)CC2C1=O
InChIInChI=1S/C22H31NO3/c1-13(24)12-23-19(25)15-10-14-7-8-17-18(6-5-9-21(17,2)3)22(14,4)11-16(15)20(23)26/h14-16H,5-12H2,1-4H3
InChIKeySSIXCKLIHYXFTO-UHFFFAOYSA-N
XLogP3.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione with MolForge

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Related Compounds

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3,3-dimethyl-1-(2-oxopropyl)pyrrolidine-2,5-dione
CID 65301965
2-(2-cyclopentyl-2-oxoethyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
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6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one
CID 22984769
2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513680
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 7335027
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 3112661
methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate
CID 71520817
6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione
CID 563512
3-(2-oxopropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610156
3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513834

Frequently Asked Questions

What is the IUPAC name of 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione?
The IUPAC name of 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione (CID 144530534) is 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione.
What is the SMILES notation for 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione?
The canonical SMILES for 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione is CC(=O)CN1C(=O)C2CC3CCC4=C(CCCC4(C)C)C3(C)CC2C1=O.
What is the InChIKey of 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione?
The InChIKey is SSIXCKLIHYXFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-13(24)12-23-19(25)15-10-14-7-8-17-18(6-5-9-21(17,2)3)22(14,4)11-16(15)20(23)26/h14-16H,5-12H2,1-4H3.
What are the key properties of 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione?
4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione has a molecular weight of 357.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,11a-trimethyl-9-(2-oxopropyl)-1,2,3,5,6,6a,7,7a,10a,11-decahydronaphtho[1,2-f]isoindole-8,10-dione is sourced from PubChem (CID 144530534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).