(4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H28N4O2 — CID 56897896

IUPAC(4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCc3cnccn3)CC[C@H]21
InChIInChI=1S/C19H28N4O2/c1-14(2)12-23-17-7-10-22(13-15(17)3-5-19(23)25)18(24)6-4-16-11-20-8-9-21-16/h8-9,11,14-15,17H,3-7,10,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyQVGOIUJGDMWUCY-DOTOQJQBSA-N
MW344.46 g/mol
LogP1.90
Rot. Bonds5

About (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56897896) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56897896
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCc3cnccn3)CC[C@H]21
InChIInChI=1S/C19H28N4O2/c1-14(2)12-23-17-7-10-22(13-15(17)3-5-19(23)25)18(24)6-4-16-11-20-8-9-21-16/h8-9,11,14-15,17H,3-7,10,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyQVGOIUJGDMWUCY-DOTOQJQBSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(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-methylpropyl)-6-[2-(4-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882627
(4aS,8aR)-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902166
(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882598
(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-pyridin-3-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894611
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyrazin-2-ylpropan-1-one
CID 172659530
N-methyl-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-pyrazin-2-ylpropanamide
CID 118784045
(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56892480
(4aR,8aS)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133123870
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 72909963
(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-phenylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133134485
(6S)-6-methyl-1-(2-methylphenyl)-4-(3-pyrazin-2-ylpropanoyl)piperazin-2-one
CID 42190295

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56897896) is (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCc3cnccn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is QVGOIUJGDMWUCY-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14(2)12-23-17-7-10-22(13-15(17)3-5-19(23)25)18(24)6-4-16-11-20-8-9-21-16/h8-9,11,14-15,17H,3-7,10,12-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 344.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-methylpropyl)-6-(3-pyrazin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56897896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).