1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride

C17H25ClN2O3 — CID 154920719

IUPAC1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride
SMILESCOc1cccc(OCC(=O)N2CC[C@@H]3NCCC[C@@H]3C2)c1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-21-14-5-2-6-15(10-14)22-12-17(20)19-9-7-16-13(11-19)4-3-8-18-16;/h2,5-6,10,13,16,18H,3-4,7-9,11-12H2,1H3;1H/t13-,16+;/m1./s1
InChIKeyFBSLGIQEOVZVLB-CACIRBSMSA-N
MW340.85 g/mol
LogP2.10
Rot. Bonds4

About 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride

1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride (PubChem CID 154920719) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride
PubChem CID154920719
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride
SMILESCOc1cccc(OCC(=O)N2CC[C@@H]3NCCC[C@@H]3C2)c1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-21-14-5-2-6-15(10-14)22-12-17(20)19-9-7-16-13(11-19)4-3-8-18-16;/h2,5-6,10,13,16,18H,3-4,7-9,11-12H2,1H3;1H/t13-,16+;/m1./s1
InChIKeyFBSLGIQEOVZVLB-CACIRBSMSA-N
XLogP2.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride with MolForge

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Related Compounds

2-(3-methoxyphenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 119999768
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 155499186
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-(3-aminophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114677451
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
2-methoxy-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999699
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 102679982
(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469043
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 122257818

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride (CID 154920719) is 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride is COc1cccc(OCC(=O)N2CC[C@@H]3NCCC[C@@H]3C2)c1.Cl.
What is the InChIKey of 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride?
The InChIKey is FBSLGIQEOVZVLB-CACIRBSMSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-21-14-5-2-6-15(10-14)22-12-17(20)19-9-7-16-13(11-19)4-3-8-18-16;/h2,5-6,10,13,16,18H,3-4,7-9,11-12H2,1H3;1H/t13-,16+;/m1./s1.
What are the key properties of 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride?
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 154920719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).