N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide

C39H58N4O4 — CID 123950606

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide (PubChem CID 123950606) has the molecular formula C39H58N4O4 and a molecular weight of 646.92 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
• PubChem CID: 123950606
• Molecular Formula: C39H58N4O4
• Molecular Weight: 646.92 g/mol
• Exact Mass: 646.45
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
• SMILES: CCCCC(CC1CCC(N(C)CCOC)CC1)c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
• InChI: InChI=1S/C39H58N4O4/c1-7-8-11-33(24-31-12-14-34(15-13-31)42(5)17-20-46-6)35-25-32(10-9-16-43-18-21-47-22-19-43)26-36(30(35)4)38(44)40-27-37-28(2)23-29(3)41-39(37)45/h23,25-26,31,33-34H,7-8,11-22,24,27H2,1-6H3,(H,40,44)(H,41,45)
• InChIKey: KNLDAYMNPGTZJH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.92
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide (CID 123950606) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide is CCCCC(CC1CCC(N(C)CCOC)CC1)c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?

The InChIKey is KNLDAYMNPGTZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N4O4/c1-7-8-11-33(24-31-12-14-34(15-13-31)42(5)17-20-46-6)35-25-32(10-9-16-43-18-21-47-22-19-43)26-36(30(35)4)38(44)40-27-37-28(2)23-29(3)41-39(37)45/h23,25-26,31,33-34H,7-8,11-22,24,27H2,1-6H3,(H,40,44)(H,41,45).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide has a molecular weight of 646.92 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide is sourced from PubChem (CID 123950606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).