1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

C18H22N2O3 — CID 19748108

IUPAC1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCOc1ccc(OC)c2c1CCN1C(=O)C3=C(CC21)NCCC3
InChIInChI=1S/C18H22N2O3/c1-22-15-5-6-16(23-2)17-12(15)7-9-20-14(17)10-13-11(18(20)21)4-3-8-19-13/h5-6,14,19H,3-4,7-10H2,1-2H3
InChIKeyFMJBAFJFZQZFNL-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.17
Rot. Bonds2

About 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (PubChem CID 19748108) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
PubChem CID19748108
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCOc1ccc(OC)c2c1CCN1C(=O)C3=C(CC21)NCCC3
InChIInChI=1S/C18H22N2O3/c1-22-15-5-6-16(23-2)17-12(15)7-9-20-14(17)10-13-11(18(20)21)4-3-8-19-13/h5-6,14,19H,3-4,7-10H2,1-2H3
InChIKeyFMJBAFJFZQZFNL-UHFFFAOYSA-N
XLogP2.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The IUPAC name of 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (CID 19748108) is 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.
What is the SMILES notation for 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The canonical SMILES for 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is COc1ccc(OC)c2c1CCN1C(=O)C3=C(CC21)NCCC3.
What is the InChIKey of 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The InChIKey is FMJBAFJFZQZFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-22-15-5-6-16(23-2)17-12(15)7-9-20-14(17)10-13-11(18(20)21)4-3-8-19-13/h5-6,14,19H,3-4,7-10H2,1-2H3.
What are the key properties of 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one has a molecular weight of 314.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is sourced from PubChem (CID 19748108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).