8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one

C29H32N6O5 — CID 50923262

IUPAC8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
SMILESCOCCOCC(=O)N1CCC(c2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C29H32N6O5/c1-38-13-14-40-18-26(36)35-11-8-20(9-12-35)19-3-5-22(6-4-19)32-28-27-21(7-10-31-29(27)37)15-23(34-28)24-16-30-17-25(33-24)39-2/h3-7,10,15-17,20H,8-9,11-14,18H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyBBIMJEYGIJRORP-UHFFFAOYSA-N
MW544.61 g/mol
LogP3.50
Rot. Bonds10

About 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one

8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one (PubChem CID 50923262) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
PubChem CID50923262
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
SMILESCOCCOCC(=O)N1CCC(c2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C29H32N6O5/c1-38-13-14-40-18-26(36)35-11-8-20(9-12-35)19-3-5-22(6-4-19)32-28-27-21(7-10-31-29(27)37)15-23(34-28)24-16-30-17-25(33-24)39-2/h3-7,10,15-17,20H,8-9,11-14,18H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyBBIMJEYGIJRORP-UHFFFAOYSA-N
XLogP3.50
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one (CID 50923262) is 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one is COCCOCC(=O)N1CCC(c2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
The InChIKey is BBIMJEYGIJRORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-38-13-14-40-18-26(36)35-11-8-20(9-12-35)19-3-5-22(6-4-19)32-28-27-21(7-10-31-29(27)37)15-23(34-28)24-16-30-17-25(33-24)39-2/h3-7,10,15-17,20H,8-9,11-14,18H2,1-2H3,(H,31,37)(H,32,34).
What are the key properties of 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one has a molecular weight of 544.61 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 50923262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).