(3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol

C28H38N6O4S — CID 178016972

About (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol

(3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 178016972) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol
• PubChem CID: 178016972
• Molecular Formula: C28H38N6O4S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.27
• IUPAC Name: (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol
• SMILES: CCOc1ccc(CN2CCC(C)(c3nccc4cnc(N[C@@H]5CCN(S(C)(=O)=O)C[C@H]5O)cc34)CC2)cn1
• InChI: InChI=1S/C28H38N6O4S/c1-4-38-26-6-5-20(16-31-26)18-33-13-9-28(2,10-14-33)27-22-15-25(30-17-21(22)7-11-29-27)32-23-8-12-34(19-24(23)35)39(3,36)37/h5-7,11,15-17,23-24,35H,4,8-10,12-14,18-19H2,1-3H3,(H,30,32)/t23-,24-/m1/s1
• InChIKey: LBJKUVNYGUDHFD-DNQXCXABSA-N
• XLogP: 2.78
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol?

The IUPAC name of (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 178016972) is (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol.

What is the SMILES notation for (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol?

The canonical SMILES for (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol is CCOc1ccc(CN2CCC(C)(c3nccc4cnc(N[C@@H]5CCN(S(C)(=O)=O)C[C@H]5O)cc34)CC2)cn1.

What is the InChIKey of (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol?

The InChIKey is LBJKUVNYGUDHFD-DNQXCXABSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-4-38-26-6-5-20(16-31-26)18-33-13-9-28(2,10-14-33)27-22-15-25(30-17-21(22)7-11-29-27)32-23-8-12-34(19-24(23)35)39(3,36)37/h5-7,11,15-17,23-24,35H,4,8-10,12-14,18-19H2,1-3H3,(H,30,32)/t23-,24-/m1/s1.

What are the key properties of (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol?

(3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 554.72 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[[5-[1-[(6-ethoxy-3-pyridinyl)methyl]-4-methylpiperidin-4-yl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 178016972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).