2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one

C20H27NO4 — CID 162818982

IUPAC2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one
SMILESCOc1cc2c(cc1OC)C1CC3CCC(=O)C(OC)C3CN1CC2
InChIInChI=1S/C20H27NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h9-10,12,15-16,20H,4-8,11H2,1-3H3
InChIKeyQCUIXLJQRNLUBK-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.62
Rot. Bonds3

About 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one

2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one (PubChem CID 162818982) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one.

Molecular Properties

Compound Name2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one
PubChem CID162818982
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one
SMILESCOc1cc2c(cc1OC)C1CC3CCC(=O)C(OC)C3CN1CC2
InChIInChI=1S/C20H27NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h9-10,12,15-16,20H,4-8,11H2,1-3H3
InChIKeyQCUIXLJQRNLUBK-UHFFFAOYSA-N
XLogP2.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
CID 143406478
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
[(2R,11bS)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanamine
CID 71112848
(2R,3S,11bS)-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171104000
(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 66726063
(2R,11bR)-9,10-dimethoxy-2-methyl-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinoline
CID 14945904
O-methyl [(8aS,12R,12aS)-2,3-dimethoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl]sulfanylmethanethioate
CID 11361813
N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
CID 11302392

Frequently Asked Questions

What is the IUPAC name of 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one?
The IUPAC name of 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one (CID 162818982) is 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one.
What is the SMILES notation for 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one?
The canonical SMILES for 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one is COc1cc2c(cc1OC)C1CC3CCC(=O)C(OC)C3CN1CC2.
What is the InChIKey of 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one?
The InChIKey is QCUIXLJQRNLUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h9-10,12,15-16,20H,4-8,11H2,1-3H3.
What are the key properties of 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one?
2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one has a molecular weight of 345.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one is sourced from PubChem (CID 162818982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).