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

C17H24N4O2 — CID 110138783

IUPAC1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-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)c1cnc(C)cn1
InChIInChI=1S/C17H24N4O2/c1-12-10-19-14(11-18-12)16(23)21-9-4-6-15-17(21,3)7-5-8-20(15)13(2)22/h10-11,15H,4-9H2,1-3H3/t15-,17+/m1/s1
InChIKeyYKOVCSZFIJQZKH-WBVHZDCISA-N
MW316.40 g/mol
LogP1.79
Rot. Bonds1

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

1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (PubChem CID 110138783) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
PubChem CID110138783
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-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)c1cnc(C)cn1
InChIInChI=1S/C17H24N4O2/c1-12-10-19-14(11-18-12)16(23)21-9-4-6-15-17(21,3)7-5-8-20(15)13(2)22/h10-11,15H,4-9H2,1-3H3/t15-,17+/m1/s1
InChIKeyYKOVCSZFIJQZKH-WBVHZDCISA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The IUPAC name of 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) is 1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-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)c1cnc(C)cn1.
What is the InChIKey of 1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The InChIKey is YKOVCSZFIJQZKH-WBVHZDCISA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-10-19-14(11-18-12)16(23)21-9-4-6-15-17(21,3)7-5-8-20(15)13(2)22/h10-11,15H,4-9H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone has a molecular weight of 316.40 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is sourced from PubChem (CID 110138783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).