3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione

C21H27NO2 — CID 17038230

IUPAC3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESCC1CCN2c3ccccc3CC3(C(=O)CC(C)(C)CC3=O)C2C1
InChIInChI=1S/C21H27NO2/c1-14-8-9-22-16-7-5-4-6-15(16)11-21(17(22)10-14)18(23)12-20(2,3)13-19(21)24/h4-7,14,17H,8-13H2,1-3H3
InChIKeyGCQRGXNMXWPXFQ-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.79
Rot. Bonds

About 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione

3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (PubChem CID 17038230) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Name3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
PubChem CID17038230
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESCC1CCN2c3ccccc3CC3(C(=O)CC(C)(C)CC3=O)C2C1
InChIInChI=1S/C21H27NO2/c1-14-8-9-22-16-7-5-4-6-15(16)11-21(17(22)10-14)18(23)12-20(2,3)13-19(21)24/h4-7,14,17H,8-13H2,1-3H3
InChIKeyGCQRGXNMXWPXFQ-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The IUPAC name of 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (CID 17038230) is 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.
What is the SMILES notation for 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The canonical SMILES for 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is CC1CCN2c3ccccc3CC3(C(=O)CC(C)(C)CC3=O)C2C1.
What is the InChIKey of 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The InChIKey is GCQRGXNMXWPXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-14-8-9-22-16-7-5-4-6-15(16)11-21(17(22)10-14)18(23)12-20(2,3)13-19(21)24/h4-7,14,17H,8-13H2,1-3H3.
What are the key properties of 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione has a molecular weight of 325.45 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5',5'-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 17038230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).