9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione

C20H23NO5 — CID 24867671

IUPAC9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione
SMILESCOc1cc2c(cc1OC)C1N(CC2)C(=O)CCC12C(=O)CCCC2=O
InChIInChI=1S/C20H23NO5/c1-25-14-10-12-7-9-21-18(24)6-8-20(16(22)4-3-5-17(20)23)19(21)13(12)11-15(14)26-2/h10-11,19H,3-9H2,1-2H3
InChIKeyLXJPGUXDFZTECS-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.23
Rot. Bonds2

About 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione

9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione (PubChem CID 24867671) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione.

Molecular Properties

Compound Name9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione
PubChem CID24867671
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione
SMILESCOc1cc2c(cc1OC)C1N(CC2)C(=O)CCC12C(=O)CCCC2=O
InChIInChI=1S/C20H23NO5/c1-25-14-10-12-7-9-21-18(24)6-8-20(16(22)4-3-5-17(20)23)19(21)13(12)11-15(14)26-2/h10-11,19H,3-9H2,1-2H3
InChIKeyLXJPGUXDFZTECS-UHFFFAOYSA-N
XLogP2.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8,9-dimethoxyspiro[6,10b-dihydro-5H-[1,3]oxazolo[4,3-a]isoquinoline-1,1'-cyclohexane]-3-one
CID 131846505
1,1-diethyl-8,9-dimethoxy-6,10b-dihydro-5H-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 45122530
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate
CID 11337252
methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267630
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
CID 10990303
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599
9,10-dimethoxy-12-methyl-1,2,3,4,6,7,11b,12-octahydroisoquinolino[2,1-a]quinolin-13-one
CID 131880160
(2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one
CID 139039033
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione?
The IUPAC name of 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione (CID 24867671) is 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione.
What is the SMILES notation for 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione?
The canonical SMILES for 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione is COc1cc2c(cc1OC)C1N(CC2)C(=O)CCC12C(=O)CCCC2=O.
What is the InChIKey of 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione?
The InChIKey is LXJPGUXDFZTECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-25-14-10-12-7-9-21-18(24)6-8-20(16(22)4-3-5-17(20)23)19(21)13(12)11-15(14)26-2/h10-11,19H,3-9H2,1-2H3.
What are the key properties of 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione?
9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione has a molecular weight of 357.41 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione is sourced from PubChem (CID 24867671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).