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

C16H21NO2 — CID 89084130

IUPAC(7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
SMILESCC1=C(N2CCCCC2)C(=O)C2=C(C1=O)[C@H](C)[C@@H]2C
InChIInChI=1S/C16H21NO2/c1-9-10(2)13-12(9)15(18)11(3)14(16(13)19)17-7-5-4-6-8-17/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeySKBJABVFFOWJHZ-ZJUUUORDSA-N
MW259.35 g/mol
LogP2.48
Rot. Bonds1

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

(7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione (PubChem CID 89084130) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione.

Molecular Properties

Compound Name(7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
PubChem CID89084130
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
SMILESCC1=C(N2CCCCC2)C(=O)C2=C(C1=O)[C@H](C)[C@@H]2C
InChIInChI=1S/C16H21NO2/c1-9-10(2)13-12(9)15(18)11(3)14(16(13)19)17-7-5-4-6-8-17/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeySKBJABVFFOWJHZ-ZJUUUORDSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.48
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 (7S,8R)-3,7,8-trimethyl-4-piperidin-1-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
(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
(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
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 (7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
The IUPAC name of (7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione (CID 89084130) is (7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione.
What is the SMILES notation for (7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
The canonical SMILES for (7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione is CC1=C(N2CCCCC2)C(=O)C2=C(C1=O)[C@H](C)[C@@H]2C.
What is the InChIKey of (7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
The InChIKey is SKBJABVFFOWJHZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H21NO2/c1-9-10(2)13-12(9)15(18)11(3)14(16(13)19)17-7-5-4-6-8-17/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
(7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione has a molecular weight of 259.35 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione is sourced from PubChem (CID 89084130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).