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

C22H29NO2 — CID 17038231

IUPAC2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESCC1CC(C)C2N(C1)c1ccccc1CC21C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H29NO2/c1-14-9-15(2)20-22(18(24)11-21(3,4)12-19(22)25)10-16-7-5-6-8-17(16)23(20)13-14/h5-8,14-15,20H,9-13H2,1-4H3
InChIKeyWEOIUSWZPPNLHG-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.04
Rot. Bonds

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

2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (PubChem CID 17038231) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Name2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
PubChem CID17038231
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESCC1CC(C)C2N(C1)c1ccccc1CC21C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H29NO2/c1-14-9-15(2)20-22(18(24)11-21(3,4)12-19(22)25)10-16-7-5-6-8-17(16)23(20)13-14/h5-8,14-15,20H,9-13H2,1-4H3
InChIKeyWEOIUSWZPPNLHG-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.04
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 2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The IUPAC name of 2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (CID 17038231) is 2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.
What is the SMILES notation for 2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The canonical SMILES for 2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is CC1CC(C)C2N(C1)c1ccccc1CC21C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The InChIKey is WEOIUSWZPPNLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-14-9-15(2)20-22(18(24)11-21(3,4)12-19(22)25)10-16-7-5-6-8-17(16)23(20)13-14/h5-8,14-15,20H,9-13H2,1-4H3.
What are the key properties of 2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione has a molecular weight of 339.48 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 17038231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).