N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C43H65N5O5S — CID 139316600

About N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 139316600) has the molecular formula C43H65N5O5S and a molecular weight of 764.09 g/mol. Its IUPAC name is N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 139316600
• Molecular Formula: C43H65N5O5S
• Molecular Weight: 764.09 g/mol
• Exact Mass: 763.47
• IUPAC Name: N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCC2C(=O)NC(C)C3(CCCCCCCC3)C2C)c1C)C1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C43H65N5O5S/c1-6-48(37-17-21-47(22-18-37)54(5,51)52)40-28-36(35-15-13-34(14-16-35)30-46-23-25-53-26-24-46)27-38(31(40)2)41(49)44-29-39-32(3)43(33(4)45-42(39)50)19-11-9-7-8-10-12-20-43/h13-16,27-28,32-33,37,39H,6-12,17-26,29-30H2,1-5H3,(H,44,49)(H,45,50)
• InChIKey: KSIPUNZFJJNKSQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.09
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The IUPAC name of N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 139316600) is N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

What is the SMILES notation for N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The canonical SMILES for N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCC2C(=O)NC(C)C3(CCCCCCCC3)C2C)c1C)C1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The InChIKey is KSIPUNZFJJNKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N5O5S/c1-6-48(37-17-21-47(22-18-37)54(5,51)52)40-28-36(35-15-13-34(14-16-35)30-46-23-25-53-26-24-46)27-38(31(40)2)41(49)44-29-39-32(3)43(33(4)45-42(39)50)19-11-9-7-8-10-12-20-43/h13-16,27-28,32-33,37,39H,6-12,17-26,29-30H2,1-5H3,(H,44,49)(H,45,50).

What are the key properties of N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 764.09 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.8]tetradecan-4-yl)methyl]-3-[ethyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 139316600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).