8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one

C27H29N5O3S — CID 66887444

About 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one

8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one (PubChem CID 66887444) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one
• PubChem CID: 66887444
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one
• SMILES: CCN1CCC(c2ccc(Nc3nc(-c4cncc(S(C)(=O)=O)c4)cc4cc[nH]c(=O)c34)cc2)CC1
• InChI: InChI=1S/C27H29N5O3S/c1-3-32-12-9-19(10-13-32)18-4-6-22(7-5-18)30-26-25-20(8-11-29-27(25)33)15-24(31-26)21-14-23(17-28-16-21)36(2,34)35/h4-8,11,14-17,19H,3,9-10,12-13H2,1-2H3,(H,29,33)(H,30,31)
• InChIKey: HJSXKSJJRIQCSP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one?

The IUPAC name of 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one (CID 66887444) is 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one.

What is the SMILES notation for 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one?

The canonical SMILES for 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one is CCN1CCC(c2ccc(Nc3nc(-c4cncc(S(C)(=O)=O)c4)cc4cc[nH]c(=O)c34)cc2)CC1.

What is the InChIKey of 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one?

The InChIKey is HJSXKSJJRIQCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-3-32-12-9-19(10-13-32)18-4-6-22(7-5-18)30-26-25-20(8-11-29-27(25)33)15-24(31-26)21-14-23(17-28-16-21)36(2,34)35/h4-8,11,14-17,19H,3,9-10,12-13H2,1-2H3,(H,29,33)(H,30,31).

What are the key properties of 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one?

8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one has a molecular weight of 503.63 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 66887444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).