3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride

C20H29Cl2N3O2 — CID 154884368

IUPAC3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride
SMILESCCOc1ccc2[nH]c(=O)c(CN3CC[C@@H]4NCCC[C@@H]4C3)cc2c1.Cl.Cl
InChIInChI=1S/C20H27N3O2.2ClH/c1-2-25-17-5-6-19-15(11-17)10-16(20(24)22-19)13-23-9-7-18-14(12-23)4-3-8-21-18;;/h5-6,10-11,14,18,21H,2-4,7-9,12-13H2,1H3,(H,22,24);2*1H/t14-,18+;;/m1../s1
InChIKeyIKQDCMLFZWTBCW-GHIKQRHISA-N
MW414.38 g/mol
LogP3.34
Rot. Bonds4

About 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride

3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride (PubChem CID 154884368) has the molecular formula C20H29Cl2N3O2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride
PubChem CID154884368
Molecular FormulaC20H29Cl2N3O2
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Name3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride
SMILESCCOc1ccc2[nH]c(=O)c(CN3CC[C@@H]4NCCC[C@@H]4C3)cc2c1.Cl.Cl
InChIInChI=1S/C20H27N3O2.2ClH/c1-2-25-17-5-6-19-15(11-17)10-16(20(24)22-19)13-23-9-7-18-14(12-23)4-3-8-21-18;;/h5-6,10-11,14,18,21H,2-4,7-9,12-13H2,1H3,(H,22,24);2*1H/t14-,18+;;/m1../s1
InChIKeyIKQDCMLFZWTBCW-GHIKQRHISA-N
XLogP3.34
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride with MolForge

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Related Compounds

6-ethoxy-3-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]-1H-quinolin-2-one
CID 56722379
6-ethoxy-3-[[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 95226225
6-ethoxy-3-(hydroxymethyl)-1H-quinolin-2-one
CID 865121
6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 134704843
6-ethoxy-3-(3-morpholin-4-ylpropyl)-1H-quinolin-2-one
CID 170870835
1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 154918764
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 138806837
3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 11531553
6-ethoxy-3-[(4-methylanilino)methyl]-1H-quinolin-2-one
CID 25318901
(4-ethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999509
3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 1138164
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methylazaniumyl]ethyl-dimethylazanium
CID 7108504

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride?
The IUPAC name of 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride (CID 154884368) is 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride.
What is the SMILES notation for 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride?
The canonical SMILES for 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride is CCOc1ccc2[nH]c(=O)c(CN3CC[C@@H]4NCCC[C@@H]4C3)cc2c1.Cl.Cl.
What is the InChIKey of 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride?
The InChIKey is IKQDCMLFZWTBCW-GHIKQRHISA-N. The full InChI is InChI=1S/C20H27N3O2.2ClH/c1-2-25-17-5-6-19-15(11-17)10-16(20(24)22-19)13-23-9-7-18-14(12-23)4-3-8-21-18;;/h5-6,10-11,14,18,21H,2-4,7-9,12-13H2,1H3,(H,22,24);2*1H/t14-,18+;;/m1../s1.
What are the key properties of 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride?
3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride has a molecular weight of 414.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride is sourced from PubChem (CID 154884368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).