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

C28H31N7O3 — CID 58094409

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

8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one (PubChem CID 58094409) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
• PubChem CID: 58094409
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
• SMILES: COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3)n2)n1
• InChI: InChI=1S/C28H31N7O3/c1-34(2)17-25(36)35-12-9-19(10-13-35)18-4-6-21(7-5-18)31-27-26-20(8-11-30-28(26)37)14-22(33-27)23-15-29-16-24(32-23)38-3/h4-8,11,14-16,19H,9-10,12-13,17H2,1-3H3,(H,30,37)(H,31,33)
• InChIKey: CKQHQZVYJYJKDF-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?

The IUPAC name of 8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one (CID 58094409) is 8-[4-[1-[2-(dimethylamino)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-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?

The canonical SMILES for 8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one is COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3)n2)n1.

What is the InChIKey of 8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?

The InChIKey is CKQHQZVYJYJKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-34(2)17-25(36)35-12-9-19(10-13-35)18-4-6-21(7-5-18)31-27-26-20(8-11-30-28(26)37)14-22(33-27)23-15-29-16-24(32-23)38-3/h4-8,11,14-16,19H,9-10,12-13,17H2,1-3H3,(H,30,37)(H,31,33).

What are the key properties of 8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?

8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one has a molecular weight of 513.60 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58094409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).