6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one

C30H34N6O3 — CID 58093953

IUPAC6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCCCCC(=O)N1CCC(c2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2C)CC1
InChIInChI=1S/C30H34N6O3/c1-4-5-6-27(37)36-13-10-20(11-14-36)23-8-7-22(15-19(23)2)33-29-28-21(9-12-32-30(28)38)16-24(35-29)25-17-31-18-26(34-25)39-3/h7-9,12,15-18,20H,4-6,10-11,13-14H2,1-3H3,(H,32,38)(H,33,35)
InChIKeyNGOXEKACXNKJRV-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.34
Rot. Bonds8

About 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one

6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58093953) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58093953
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCCCCC(=O)N1CCC(c2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2C)CC1
InChIInChI=1S/C30H34N6O3/c1-4-5-6-27(37)36-13-10-20(11-14-36)23-8-7-22(15-19(23)2)33-29-28-21(9-12-32-30(28)38)16-24(35-29)25-17-31-18-26(34-25)39-3/h7-9,12,15-18,20H,4-6,10-11,13-14H2,1-3H3,(H,32,38)(H,33,35)
InChIKeyNGOXEKACXNKJRV-UHFFFAOYSA-N
XLogP5.34
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (CID 58093953) is 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is CCCCC(=O)N1CCC(c2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2C)CC1.
What is the InChIKey of 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is NGOXEKACXNKJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-4-5-6-27(37)36-13-10-20(11-14-36)23-8-7-22(15-19(23)2)33-29-28-21(9-12-32-30(28)38)16-24(35-29)25-17-31-18-26(34-25)39-3/h7-9,12,15-18,20H,4-6,10-11,13-14H2,1-3H3,(H,32,38)(H,33,35).
What are the key properties of 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 526.64 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58093953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).