(7R,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 89084129

IUPAC(7R,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@H](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+/m1/s1
InChIKeyJUWGWLCNRVYKOJ-NEPJUHHUSA-N
MW287.40 g/mol
LogP3.12
Rot. Bonds2

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

(7R,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 89084129) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (7R,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(7R,8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
PubChem CID89084129
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(7R,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@H](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+/m1/s1
InChIKeyJUWGWLCNRVYKOJ-NEPJUHHUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (7R,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 (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) is (7R,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 (7R,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 (7R,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@H](C)[C@@H]2C.
What is the InChIKey of (7R,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-NEPJUHHUSA-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+/m1/s1.
What are the key properties of (7R,8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
(7R,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 (7R,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 89084129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).