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

C40H57N7O3 — CID 118797746

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

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 118797746) has the molecular formula C40H57N7O3 and a molecular weight of 683.94 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 118797746
• Molecular Formula: C40H57N7O3
• Molecular Weight: 683.94 g/mol
• Exact Mass: 683.45
• IUPAC Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(N3CCN(C4CCN(C)CC4)CC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C(C)C)c1C)C1CCOCC1
• InChI: InChI=1S/C40H57N7O3/c1-7-47(33-12-20-50-21-13-33)37-24-31(23-35(29(37)5)39(48)42-26-36-34(27(2)3)22-28(4)43-40(36)49)30-8-9-38(41-25-30)46-18-16-45(17-19-46)32-10-14-44(6)15-11-32/h8-9,22-25,27,32-33,36H,7,10-21,26H2,1-6H3,(H,42,48)
• InChIKey: CYTMLXTWDAYFLA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 93.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.94
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide (CID 118797746) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide is CCN(c1cc(-c2ccc(N3CCN(C4CCN(C)CC4)CC3)nc2)cc(C(=O)NCC2C(=O)N=C(C)C=C2C(C)C)c1C)C1CCOCC1.

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

The InChIKey is CYTMLXTWDAYFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N7O3/c1-7-47(33-12-20-50-21-13-33)37-24-31(23-35(29(37)5)39(48)42-26-36-34(27(2)3)22-28(4)43-40(36)49)30-8-9-38(41-25-30)46-18-16-45(17-19-46)32-10-14-44(6)15-11-32/h8-9,22-25,27,32-33,36H,7,10-21,26H2,1-6H3,(H,42,48).

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

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 683.94 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 118797746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).