(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one

C21H26N2O4 — CID 171154009

IUPAC(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(=NO)C3=C(CC(C)(C)CC3=O)N1CC2
InChIInChI=1S/C21H26N2O4/c1-21(2)10-16-20(17(24)11-21)14(22-25)9-15-13-8-19(27-4)18(26-3)7-12(13)5-6-23(15)16/h7-8,15,25H,5-6,9-11H2,1-4H3/t15-/m0/s1
InChIKeyQPTNZZKQMQPSHW-HNNXBMFYSA-N
MW370.45 g/mol
LogP3.48
Rot. Bonds2

About (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one

(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one (PubChem CID 171154009) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one.

Molecular Properties

Compound Name(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one
PubChem CID171154009
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(=NO)C3=C(CC(C)(C)CC3=O)N1CC2
InChIInChI=1S/C21H26N2O4/c1-21(2)10-16-20(17(24)11-21)14(22-25)9-15-13-8-19(27-4)18(26-3)7-12(13)5-6-23(15)16/h7-8,15,25H,5-6,9-11H2,1-4H3/t15-/m0/s1
InChIKeyQPTNZZKQMQPSHW-HNNXBMFYSA-N
XLogP3.48
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[[(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
9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3703210
13,14-dimethoxy-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 15895736
[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea
CID 7076852
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599
(11bS)-9,10-dimethoxy-3-methyl-1,2,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-one
CID 95560155
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
13-hydroxyimino-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3828929
(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride
CID 52993234
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
1,1-diethyl-8,9-dimethoxy-6,10b-dihydro-5H-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 45122530

Frequently Asked Questions

What is the IUPAC name of (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one?
The IUPAC name of (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one (CID 171154009) is (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one.
What is the SMILES notation for (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one?
The canonical SMILES for (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one is COc1cc2c(cc1OC)[C@@H]1CC(=NO)C3=C(CC(C)(C)CC3=O)N1CC2.
What is the InChIKey of (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one?
The InChIKey is QPTNZZKQMQPSHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2)10-16-20(17(24)11-21)14(22-25)9-15-13-8-19(27-4)18(26-3)7-12(13)5-6-23(15)16/h7-8,15,25H,5-6,9-11H2,1-4H3/t15-/m0/s1.
What are the key properties of (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one?
(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one has a molecular weight of 370.45 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one is sourced from PubChem (CID 171154009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).