(8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione

C18H25NO2 — CID 59212249

IUPAC(8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
SMILESCC(C)C1=C(N2CCCCC2)C(=O)C2=C(C1=O)C(C)[C@@H]2C
InChIInChI=1S/C18H25NO2/c1-10(2)13-16(19-8-6-5-7-9-19)18(21)15-12(4)11(3)14(15)17(13)20/h10-12H,5-9H2,1-4H3/t11?,12-/m0/s1
InChIKeyJUWGWLCNRVYKOJ-KIYNQFGBSA-N
MW287.40 g/mol
LogP3.12
Rot. Bonds2

About (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione

(8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione (PubChem CID 59212249) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione.

Molecular Properties

Compound Name(8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
PubChem CID59212249
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
SMILESCC(C)C1=C(N2CCCCC2)C(=O)C2=C(C1=O)C(C)[C@@H]2C
InChIInChI=1S/C18H25NO2/c1-10(2)13-16(19-8-6-5-7-9-19)18(21)15-12(4)11(3)14(15)17(13)20/h10-12H,5-9H2,1-4H3/t11?,12-/m0/s1
InChIKeyJUWGWLCNRVYKOJ-KIYNQFGBSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

Cambridge id 5219958
CID 788272
3-Butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 10727707
(7S)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
CID 59212265
(7R,8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
CID 89084129
(7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
CID 89084130
7,8-Dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
CID 89299643
1-(1-Ethyl-4,4-dimethyl-6-octanoyl-2,3-dihydropyridin-5-yl)octan-1-one
CID 141777712
7,8-Dimethyl-5-methylidene-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-dien-2-one
CID 143610868
2,5-Dimethyl-3-(2-methylpropyl)-6-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 176877573
(8S,9S)-8-propyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-6-one
CID 101893785
3-(6,6-Dimethylheptyl)-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 161794835
3-(Diethylamino)-4-(6,6-dimethylheptyl)cyclobut-3-ene-1,2-dione
CID 161794836

Frequently Asked Questions

What is the IUPAC name of (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
The IUPAC name of (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione (CID 59212249) is (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione.
What is the SMILES notation for (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
The canonical SMILES for (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione is CC(C)C1=C(N2CCCCC2)C(=O)C2=C(C1=O)C(C)[C@@H]2C.
What is the InChIKey of (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
The InChIKey is JUWGWLCNRVYKOJ-KIYNQFGBSA-N. The full InChI is InChI=1S/C18H25NO2/c1-10(2)13-16(19-8-6-5-7-9-19)18(21)15-12(4)11(3)14(15)17(13)20/h10-12H,5-9H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
(8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione has a molecular weight of 287.40 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione is sourced from PubChem (CID 59212249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).