3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione

C18H19NO4 — CID 170008593

IUPAC3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione
SMILESCc1cccc2c1C(=O)CCC(CC1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19NO4/c1-10-3-2-4-13-16(10)14(20)7-5-11(17(13)22)9-12-6-8-15(21)19-18(12)23/h2-4,11-12H,5-9H2,1H3,(H,19,21,23)
InChIKeyMKMQXOORMYJGQZ-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.21
Rot. Bonds2

About 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione

3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione (PubChem CID 170008593) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione
PubChem CID170008593
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione
SMILESCc1cccc2c1C(=O)CCC(CC1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19NO4/c1-10-3-2-4-13-16(10)14(20)7-5-11(17(13)22)9-12-6-8-15(21)19-18(12)23/h2-4,11-12H,5-9H2,1H3,(H,19,21,23)
InChIKeyMKMQXOORMYJGQZ-UHFFFAOYSA-N
XLogP2.21
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione with MolForge

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Related Compounds

3-(4-methyl-1,3-dioxoinden-2-yl)piperidine-2,6-dione
CID 166872046
3-[2-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)ethyl]piperidine-2,6-dione
CID 91165365
3-[2-(7-methyl-3-oxo-1H-isoindol-2-yl)ethyl]piperidine-2,6-dione
CID 91182909
4-ethyl-8-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 58222648
3-[(6-bromo-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidine-2,6-dione
CID 174277389
3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione
CID 177344144
3-[2-(2,6-dioxopiperidin-3-yl)ethyl]piperidine-2,6-dione
CID 54373582
3-(4-methylindol-1-yl)piperidine-2,6-dione
CID 167418675
3-[1-(aminomethyl)-7-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 175281806
3-(5-methyl-4-oxo-1,2,3-benzotriazin-1-yl)piperidine-2,6-dione
CID 171801888
3-(5-methyl-4-methylidene-2-oxo-1H-quinazolin-3-yl)piperidine-2,6-dione
CID 129173983
3-[2-(2,5-dimethylphenyl)ethyl]piperidine-2,6-dione;ethane
CID 161281215

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione?
The IUPAC name of 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione (CID 170008593) is 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione is Cc1cccc2c1C(=O)CCC(CC1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione?
The InChIKey is MKMQXOORMYJGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-3-2-4-13-16(10)14(20)7-5-11(17(13)22)9-12-6-8-15(21)19-18(12)23/h2-4,11-12H,5-9H2,1H3,(H,19,21,23).
What are the key properties of 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione?
3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione has a molecular weight of 313.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-6-yl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 170008593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).