1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone

C18H31N3O2 — CID 110141479

IUPAC1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone
SMILESCC(=O)N1CCC[C@@H]2N(C(=O)CN3CCCCC3)CCC[C@@]21C
InChIInChI=1S/C18H31N3O2/c1-15(22)21-13-6-8-16-18(21,2)9-7-12-20(16)17(23)14-19-10-4-3-5-11-19/h16H,3-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyXEOFXGKVOZOHKY-WMZOPIPTSA-N
MW321.47 g/mol
LogP1.86
Rot. Bonds2

About 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone

1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 110141479) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone
PubChem CID110141479
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone
SMILESCC(=O)N1CCC[C@@H]2N(C(=O)CN3CCCCC3)CCC[C@@]21C
InChIInChI=1S/C18H31N3O2/c1-15(22)21-13-6-8-16-18(21,2)9-7-12-20(16)17(23)14-19-10-4-3-5-11-19/h16H,3-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyXEOFXGKVOZOHKY-WMZOPIPTSA-N
XLogP1.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone with MolForge

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Related Compounds

1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110133692
1-[(4aS,8aS)-8a-methyl-5-(1,3-thiazole-5-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140196
1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138263
1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110132125
1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138783
1-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 138379482
1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133527
1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 155901236
1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone
CID 155986789
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 107408374
1-(2-piperidin-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 82041542
6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 110133667

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone (CID 110141479) is 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone is CC(=O)N1CCC[C@@H]2N(C(=O)CN3CCCCC3)CCC[C@@]21C.
What is the InChIKey of 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone?
The InChIKey is XEOFXGKVOZOHKY-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-15(22)21-13-6-8-16-18(21,2)9-7-12-20(16)17(23)14-19-10-4-3-5-11-19/h16H,3-14H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone?
1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 321.47 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 110141479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).