1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

C21H25N3O2 — CID 110140700

IUPAC1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H25N3O2/c1-15(25)23-13-6-12-21(2)19(23)9-5-14-24(21)20(26)18-11-10-16-7-3-4-8-17(16)22-18/h3-4,7-8,10-11,19H,5-6,9,12-14H2,1-2H3/t19-,21-/m0/s1
InChIKeyYEPKIOAKQBSUPW-FPOVZHCZSA-N
MW351.45 g/mol
LogP3.24
Rot. Bonds1

About 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (PubChem CID 110140700) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
PubChem CID110140700
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H25N3O2/c1-15(25)23-13-6-12-21(2)19(23)9-5-14-24(21)20(26)18-11-10-16-7-3-4-8-17(16)22-18/h3-4,7-8,10-11,19H,5-6,9,12-14H2,1-2H3/t19-,21-/m0/s1
InChIKeyYEPKIOAKQBSUPW-FPOVZHCZSA-N
XLogP3.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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-[(4aS,8aR)-4a-methyl-5-(2-propan-2-ylpyrazole-3-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133563
1-[(4aS,8aR)-4a-methyl-5-(6-methyl-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133579
1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133686
[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 129427982
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 95319800
1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138263
[2-(3-aminopropyl)pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 63765568
[2-(methylaminomethyl)piperidin-1-yl]-quinolin-2-ylmethanone
CID 63249558
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-[6-[(2-fluorophenyl)methyl]pyridine-3-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140487
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 40744893

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (CID 110140700) is 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is CC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)c1ccc2ccccc2n1.
What is the InChIKey of 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The InChIKey is YEPKIOAKQBSUPW-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15(25)23-13-6-12-21(2)19(23)9-5-14-24(21)20(26)18-11-10-16-7-3-4-8-17(16)22-18/h3-4,7-8,10-11,19H,5-6,9,12-14H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone has a molecular weight of 351.45 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-methyl-5-(quinoline-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is sourced from PubChem (CID 110140700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).