12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C20H22ClNO4 — CID 141255079

IUPAC12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOOc1cccc2c1C1Cc3c(Cl)cc(OC)c(OC)c3CN1CC2
InChIInChI=1S/C20H22ClNO4/c1-23-18-10-15(21)13-9-16-19-12(5-4-6-17(19)26-25-3)7-8-22(16)11-14(13)20(18)24-2/h4-6,10,16H,7-9,11H2,1-3H3
InChIKeyJDGLXUMCKJARMD-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.95
Rot. Bonds4

About 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 141255079) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
PubChem CID141255079
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOOc1cccc2c1C1Cc3c(Cl)cc(OC)c(OC)c3CN1CC2
InChIInChI=1S/C20H22ClNO4/c1-23-18-10-15(21)13-9-16-19-12(5-4-6-17(19)26-25-3)7-8-22(16)11-14(13)20(18)24-2/h4-6,10,16H,7-9,11H2,1-3H3
InChIKeyJDGLXUMCKJARMD-UHFFFAOYSA-N
XLogP3.95
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline with MolForge

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Related Compounds

(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate
CID 68952336
(13aR)-12-bromo-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14138280
[12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate
CID 68948969
2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol
CID 68953027
(12-chloro-2-hydroxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 68953277
3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 143619099
1-chloro-3,4,5-trimethoxy-9H-fluorene
CID 151569744
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol
CID 162984723
1,2,8-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21447064
(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 158268296
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 17483005

Frequently Asked Questions

What is the IUPAC name of 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 141255079) is 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is COOc1cccc2c1C1Cc3c(Cl)cc(OC)c(OC)c3CN1CC2.
What is the InChIKey of 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is JDGLXUMCKJARMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-23-18-10-15(21)13-9-16-19-12(5-4-6-17(19)26-25-3)7-8-22(16)11-14(13)20(18)24-2/h4-6,10,16H,7-9,11H2,1-3H3.
What are the key properties of 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 375.85 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9,10-dimethoxy-1-methylperoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 141255079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).