(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

C20H28ClN3O3 — CID 154887102

IUPAC(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3cccc4c3OCC4)CC[C@H]21.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-21-9-11-23-17-7-10-22(13-15(17)5-6-18(23)24)20(25)16-4-2-3-14-8-12-26-19(14)16;/h2-4,15,17,21H,5-13H2,1H3;1H/t15-,17+;/m0./s1
InChIKeyXEAXASJSZOYHFR-KPVRICSOSA-N
MW393.92 g/mol
LogP1.72
Rot. Bonds4

About (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (PubChem CID 154887102) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
PubChem CID154887102
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3cccc4c3OCC4)CC[C@H]21.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-21-9-11-23-17-7-10-22(13-15(17)5-6-18(23)24)20(25)16-4-2-3-14-8-12-26-19(14)16;/h2-4,15,17,21H,5-13H2,1H3;1H/t15-,17+;/m0./s1
InChIKeyXEAXASJSZOYHFR-KPVRICSOSA-N
XLogP1.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132
(4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886885
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(pyrrolidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890706
(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56907132
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-pyridin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56901675
(4aS,8aR)-1-[2-(methylamino)ethyl]-N-[(3-methylphenyl)methyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56891558
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56881410
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897449
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methylsulfanylphenyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70760387
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734080
(4aS,8aR)-6-(5-methoxy-1H-indazole-3-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70736289
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(4-pyrrolidin-1-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56899169

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The IUPAC name of (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (CID 154887102) is (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is CNCCN1C(=O)CC[C@H]2CN(C(=O)c3cccc4c3OCC4)CC[C@H]21.Cl.
What is the InChIKey of (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The InChIKey is XEAXASJSZOYHFR-KPVRICSOSA-N. The full InChI is InChI=1S/C20H27N3O3.ClH/c1-21-9-11-23-17-7-10-22(13-15(17)5-6-18(23)24)20(25)16-4-2-3-14-8-12-26-19(14)16;/h2-4,15,17,21H,5-13H2,1H3;1H/t15-,17+;/m0./s1.
What are the key properties of (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is sourced from PubChem (CID 154887102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).