3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C37H49N5O4 — CID 70872509

About 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 70872509) has the molecular formula C37H49N5O4 and a molecular weight of 627.83 g/mol. Its IUPAC name is 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 70872509
• Molecular Formula: C37H49N5O4
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.38
• IUPAC Name: 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(NC(C)=O)CC1
• InChI: InChI=1S/C37H49N5O4/c1-6-42(32-13-11-31(12-14-32)40-27(5)43)35-21-30(29-9-7-28(8-10-29)23-41-15-17-46-18-16-41)20-33(26(35)4)36(44)38-22-34-24(2)19-25(3)39-37(34)45/h7-10,19-21,31-32H,6,11-18,22-23H2,1-5H3,(H,38,44)(H,39,45)(H,40,43)
• InChIKey: HSGLXFGGBSLGAM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The IUPAC name of 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 70872509) is 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

What is the SMILES notation for 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The canonical SMILES for 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(NC(C)=O)CC1.

What is the InChIKey of 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The InChIKey is HSGLXFGGBSLGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O4/c1-6-42(32-13-11-31(12-14-32)40-27(5)43)35-21-30(29-9-7-28(8-10-29)23-41-15-17-46-18-16-41)20-33(26(35)4)36(44)38-22-34-24(2)19-25(3)39-37(34)45/h7-10,19-21,31-32H,6,11-18,22-23H2,1-5H3,(H,38,44)(H,39,45)(H,40,43).

What are the key properties of 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 627.83 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 70872509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).