3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione

C19H21NO2 — CID 3777386

IUPAC3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione
SMILESCC1CC(=O)C2=C(C1)N1CCc3ccccc3C1(C)CC2=O
InChIInChI=1S/C19H21NO2/c1-12-9-15-18(16(21)10-12)17(22)11-19(2)14-6-4-3-5-13(14)7-8-20(15)19/h3-6,12H,7-11H2,1-2H3
InChIKeyLIJVPONAUFDLFP-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.99
Rot. Bonds

About 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione

3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione (PubChem CID 3777386) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione.

Molecular Properties

Compound Name3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione
PubChem CID3777386
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione
SMILESCC1CC(=O)C2=C(C1)N1CCc3ccccc3C1(C)CC2=O
InChIInChI=1S/C19H21NO2/c1-12-9-15-18(16(21)10-12)17(22)11-19(2)14-6-4-3-5-13(14)7-8-20(15)19/h3-6,12H,7-11H2,1-2H3
InChIKeyLIJVPONAUFDLFP-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione with MolForge

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Launch Full Analysis

Related Compounds

(10R)-10-methyl-4-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
CID 7304017
(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride
CID 52993234
2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one
CID 4522840
4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
CID 15895735
(1R,10bR)-1-benzyl-1,10b-dimethyl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7344333
(11bS)-11b-methyl-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-ol
CID 56773396
1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline
CID 142046783
(10bR)-2-acetyl-10b-(4-chlorophenyl)-5,6-dihydroimidazo[5,1-a]isoquinoline-1,3-dione
CID 95240391
3,5,5-trimethyl-2,4-dihydro-1H-3-benzazepine
CID 58529230
(1R,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrobromide
CID 3048328
(1,2-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl-trimethylsilane
CID 10083330
3,3-dimethyl-11b-phenyl-1,4,6,7-tetrahydrobenzo[a]quinolizin-2-one
CID 162400407

Frequently Asked Questions

What is the IUPAC name of 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione?
The IUPAC name of 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione (CID 3777386) is 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione.
What is the SMILES notation for 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione?
The canonical SMILES for 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione is CC1CC(=O)C2=C(C1)N1CCc3ccccc3C1(C)CC2=O.
What is the InChIKey of 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione?
The InChIKey is LIJVPONAUFDLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-12-9-15-18(16(21)10-12)17(22)11-19(2)14-6-4-3-5-13(14)7-8-20(15)19/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione?
3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione has a molecular weight of 295.38 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione is sourced from PubChem (CID 3777386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).