(12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione

C26H26N2O2 — CID 10960324

IUPAC(12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione
SMILESCC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3C1/C(=C/Nc1ccccc1)C2=O
InChIInChI=1S/C26H26N2O2/c1-26(2)14-21-23(22(29)15-26)25(30)20(16-27-18-9-4-3-5-10-18)24-19-11-7-6-8-17(19)12-13-28(21)24/h3-11,16,24,27H,12-15H2,1-2H3/b20-16-
InChIKeyMBNKJEOXSRIKFX-SILNSSARSA-N
MW398.51 g/mol
LogP4.81
Rot. Bonds2

About (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione

(12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione (PubChem CID 10960324) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione.

Molecular Properties

Compound Name(12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione
PubChem CID10960324
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name(12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione
SMILESCC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3C1/C(=C/Nc1ccccc1)C2=O
InChIInChI=1S/C26H26N2O2/c1-26(2)14-21-23(22(29)15-26)25(30)20(16-27-18-9-4-3-5-10-18)24-19-11-7-6-8-17(19)12-13-28(21)24/h3-11,16,24,27H,12-15H2,1-2H3/b20-16-
InChIKeyMBNKJEOXSRIKFX-SILNSSARSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione with MolForge

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Related Compounds

[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea
CID 7076852
3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione
CID 102472388
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
(5S,13bR)-5-phenyl-5,8,9,13b-tetrahydroisoquinolino[1,2-a]isoquinolin-6-one
CID 170913650
(2S,11bR)-2-ethenyl-2-methyl-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-4-one
CID 135021309
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
(3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one
CID 101403527
(2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one
CID 129144463
(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one
CID 171154009
(4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione
CID 712032
[[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
CID 162964799
2,2,7,7-tetramethyl-1-phenyl-6,8-dihydroquinolin-5-one
CID 71475915

Frequently Asked Questions

What is the IUPAC name of (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione?
The IUPAC name of (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione (CID 10960324) is (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione.
What is the SMILES notation for (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione?
The canonical SMILES for (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione is CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3C1/C(=C/Nc1ccccc1)C2=O.
What is the InChIKey of (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione?
The InChIKey is MBNKJEOXSRIKFX-SILNSSARSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-26(2)14-21-23(22(29)15-26)25(30)20(16-27-18-9-4-3-5-10-18)24-19-11-7-6-8-17(19)12-13-28(21)24/h3-11,16,24,27H,12-15H2,1-2H3/b20-16-.
What are the key properties of (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione?
(12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione has a molecular weight of 398.51 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione is sourced from PubChem (CID 10960324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).