3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate

C63H86N8O8 — CID 158160766

About 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate

3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate (PubChem CID 158160766) has the molecular formula C63H86N8O8 and a molecular weight of 1083.43 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate.

Molecular Properties

• Compound Name: 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate
• PubChem CID: 158160766
• Molecular Formula: C63H86N8O8
• Molecular Weight: 1083.43 g/mol
• Exact Mass: 1082.66
• IUPAC Name: 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate
• SMILES: CCN(c1cc(-c2ccc(CN3CCC(O)CC3)nc2)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc(CN3CCC(O)CC3)nc2)cc(C(=O)OC)c1C)C1CCOCC1
• InChI: InChI=1S/C36H49N5O4.C27H37N3O4/c1-6-41(29-11-15-45-16-12-29)34-19-27(26-7-8-28(37-20-26)22-40-13-9-30(42)10-14-40)18-32(25(34)5)35(43)38-21-33-31(23(2)3)17-24(4)39-36(33)44;1-4-30(23-9-13-34-14-10-23)26-16-21(15-25(19(26)2)27(32)33-3)20-5-6-22(28-17-20)18-29-11-7-24(31)8-12-29/h7-8,17-20,23,29-30,42H,6,9-16,21-22H2,1-5H3,(H,38,43)(H,39,44);5-6,15-17,23-24,31H,4,7-14,18H2,1-3H3
• InChIKey: FWFZARKWVNXMSP-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 185.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.43
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate?

The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate (CID 158160766) is 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate.

What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate?

The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate is CCN(c1cc(-c2ccc(CN3CCC(O)CC3)nc2)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc(CN3CCC(O)CC3)nc2)cc(C(=O)OC)c1C)C1CCOCC1.

What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate?

The InChIKey is FWFZARKWVNXMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O4.C27H37N3O4/c1-6-41(29-11-15-45-16-12-29)34-19-27(26-7-8-28(37-20-26)22-40-13-9-30(42)10-14-40)18-32(25(34)5)35(43)38-21-33-31(23(2)3)17-24(4)39-36(33)44;1-4-30(23-9-13-34-14-10-23)26-16-21(15-25(19(26)2)27(32)33-3)20-5-6-22(28-17-20)18-29-11-7-24(31)8-12-29/h7-8,17-20,23,29-30,42H,6,9-16,21-22H2,1-5H3,(H,38,43)(H,39,44);5-6,15-17,23-24,31H,4,7-14,18H2,1-3H3.

What are the key properties of 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate?

3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate has a molecular weight of 1083.43 g/mol, XLogP of 8.87, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate is sourced from PubChem (CID 158160766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).