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

C19H23NO2 — CID 17038233

IUPAC3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESCC1CCN2c3ccccc3CC3(C(=O)CCCC3=O)C2C1
InChIInChI=1S/C19H23NO2/c1-13-9-10-20-15-6-3-2-5-14(15)12-19(16(20)11-13)17(21)7-4-8-18(19)22/h2-3,5-6,13,16H,4,7-12H2,1H3
InChIKeyXVGAZAVZCNSFAA-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.16
Rot. Bonds

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

3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (PubChem CID 17038233) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Name3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
PubChem CID17038233
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESCC1CCN2c3ccccc3CC3(C(=O)CCCC3=O)C2C1
InChIInChI=1S/C19H23NO2/c1-13-9-10-20-15-6-3-2-5-14(15)12-19(16(20)11-13)17(21)7-4-8-18(19)22/h2-3,5-6,13,16H,4,7-12H2,1H3
InChIKeyXVGAZAVZCNSFAA-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.16
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-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The IUPAC name of 3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (CID 17038233) is 3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.
What is the SMILES notation for 3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The canonical SMILES for 3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is CC1CCN2c3ccccc3CC3(C(=O)CCCC3=O)C2C1.
What is the InChIKey of 3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The InChIKey is XVGAZAVZCNSFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-13-9-10-20-15-6-3-2-5-14(15)12-19(16(20)11-13)17(21)7-4-8-18(19)22/h2-3,5-6,13,16H,4,7-12H2,1H3.
What are the key properties of 3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione has a molecular weight of 297.40 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 17038233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).