9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one

C21H27NO3 — CID 3703210

IUPAC9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
SMILESCOc1cc2c(cc1OC)C1CCC3=C(CC(C)(C)CC3=O)N1CC2
InChIInChI=1S/C21H27NO3/c1-21(2)11-17-14(18(23)12-21)5-6-16-15-10-20(25-4)19(24-3)9-13(15)7-8-22(16)17/h9-10,16H,5-8,11-12H2,1-4H3
InChIKeyZYBOHQVDOFAGMO-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.04
Rot. Bonds2

About 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one

9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one (PubChem CID 3703210) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one.

Molecular Properties

Compound Name9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
PubChem CID3703210
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
SMILESCOc1cc2c(cc1OC)C1CCC3=C(CC(C)(C)CC3=O)N1CC2
InChIInChI=1S/C21H27NO3/c1-21(2)11-17-14(18(23)12-21)5-6-16-15-10-20(25-4)19(24-3)9-13(15)7-8-22(16)17/h9-10,16H,5-8,11-12H2,1-4H3
InChIKeyZYBOHQVDOFAGMO-UHFFFAOYSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one?
The IUPAC name of 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one (CID 3703210) is 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one.
What is the SMILES notation for 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one?
The canonical SMILES for 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one is COc1cc2c(cc1OC)C1CCC3=C(CC(C)(C)CC3=O)N1CC2.
What is the InChIKey of 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one?
The InChIKey is ZYBOHQVDOFAGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2)11-17-14(18(23)12-21)5-6-16-15-10-20(25-4)19(24-3)9-13(15)7-8-22(16)17/h9-10,16H,5-8,11-12H2,1-4H3.
What are the key properties of 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one?
9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one has a molecular weight of 341.45 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one is sourced from PubChem (CID 3703210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).