3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one

C18H24N2O4S — CID 19748145

IUPAC3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCOc1ccc2c(c1)CCN1C(=O)C3CCCN(S(C)(=O)=O)C3CC21
InChIInChI=1S/C18H24N2O4S/c1-24-13-5-6-14-12(10-13)7-9-19-16(14)11-17-15(18(19)21)4-3-8-20(17)25(2,22)23/h5-6,10,15-17H,3-4,7-9,11H2,1-2H3
InChIKeyAEHPRDUDORDFJI-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.56
Rot. Bonds2

About 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one

3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one (PubChem CID 19748145) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one
PubChem CID19748145
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCOc1ccc2c(c1)CCN1C(=O)C3CCCN(S(C)(=O)=O)C3CC21
InChIInChI=1S/C18H24N2O4S/c1-24-13-5-6-14-12(10-13)7-9-19-16(14)11-17-15(18(19)21)4-3-8-20(17)25(2,22)23/h5-6,10,15-17H,3-4,7-9,11H2,1-2H3
InChIKeyAEHPRDUDORDFJI-UHFFFAOYSA-N
XLogP1.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one with MolForge

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Related Compounds

(8aS,12aR,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307688
3-methoxy-8-oxo-N-[(1R)-1-phenylethyl]-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18641432
bis((8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine);propanedioic acid
CID 173361467
(8aR,12aS,13aR)-2-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57131708
5-methoxy-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-16-one
CID 23262749
(8aR,12aS,13aR)-12-methylsulfonyl-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 18636467
(8aS,12aS,13aS)-N-[(1R)-1-(3-methoxyphenyl)propyl]-8-oxo-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 57319651
N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide
CID 67881736
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
(8aS,12aR,13aS)-12-(2-chloroethylsulfonyl)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881539
(8aS,12aS,13aS)-3-ethoxy-8-oxo-N-(2-phenylethyl)-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636438
9-methoxy-2,3,4,4a,6,7,11b,12,13,13a-decahydro-1H-isoquinolino[2,1-a]quinoline
CID 23261897

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one?
The IUPAC name of 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one (CID 19748145) is 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one.
What is the SMILES notation for 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one?
The canonical SMILES for 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one is COc1ccc2c(c1)CCN1C(=O)C3CCCN(S(C)(=O)=O)C3CC21.
What is the InChIKey of 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one?
The InChIKey is AEHPRDUDORDFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-24-13-5-6-14-12(10-13)7-9-19-16(14)11-17-15(18(19)21)4-3-8-20(17)25(2,22)23/h5-6,10,15-17H,3-4,7-9,11H2,1-2H3.
What are the key properties of 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one?
3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one has a molecular weight of 364.47 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-12-methylsulfonyl-6,8a,9,10,11,12a,13,13a-octahydro-5H-isoquinolino[2,1-g][1,6]naphthyridin-8-one is sourced from PubChem (CID 19748145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).