(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride

C18H21ClN2O2 — CID 52993234

IUPAC(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride
SMILESC[C@@H]1CC(=O)C2=C(C1)N1CCc3ccccc3C1C/C2=N\O.Cl
InChIInChI=1S/C18H20N2O2.ClH/c1-11-8-16-18(17(21)9-11)14(19-22)10-15-13-5-3-2-4-12(13)6-7-20(15)16;/h2-5,11,15,22H,6-10H2,1H3;1H/b19-14+;/t11-,15?;/m0./s1
InChIKeyVESJEJSBEHVURK-JHYLSQQSSA-N
MW332.83 g/mol
LogP3.49
Rot. Bonds

About (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride

(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride (PubChem CID 52993234) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride.

Molecular Properties

Compound Name(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride
PubChem CID52993234
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride
SMILESC[C@@H]1CC(=O)C2=C(C1)N1CCc3ccccc3C1C/C2=N\O.Cl
InChIInChI=1S/C18H20N2O2.ClH/c1-11-8-16-18(17(21)9-11)14(19-22)10-15-13-5-3-2-4-12(13)6-7-20(15)16;/h2-5,11,15,22H,6-10H2,1H3;1H/b19-14+;/t11-,15?;/m0./s1
InChIKeyVESJEJSBEHVURK-JHYLSQQSSA-N
XLogP3.49
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride with MolForge

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Related Compounds

13-hydroxyimino-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3828929
[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
CID 6546115
[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea
CID 7076852
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
(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one
CID 171154009
1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3702529
(4S,10R)-4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one
CID 933532
3,11b-dimethyl-2,3,4,6,7,12-hexahydroisoquinolino[2,1-a]quinoline-1,13-dione
CID 3777386
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
(3E,11bR)-3-(dimethylaminomethylidene)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 1478903
2,3,4,6,7,11b,12,13-octahydroisoquinolino[2,1-a]quinolin-1-one
CID 23265389
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166

Frequently Asked Questions

What is the IUPAC name of (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride?
The IUPAC name of (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride (CID 52993234) is (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride.
What is the SMILES notation for (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride?
The canonical SMILES for (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride is C[C@@H]1CC(=O)C2=C(C1)N1CCc3ccccc3C1C/C2=N\O.Cl.
What is the InChIKey of (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride?
The InChIKey is VESJEJSBEHVURK-JHYLSQQSSA-N. The full InChI is InChI=1S/C18H20N2O2.ClH/c1-11-8-16-18(17(21)9-11)14(19-22)10-15-13-5-3-2-4-12(13)6-7-20(15)16;/h2-5,11,15,22H,6-10H2,1H3;1H/b19-14+;/t11-,15?;/m0./s1.
What are the key properties of (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride?
(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride is sourced from PubChem (CID 52993234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).