N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide

C39H51N5O5 — CID 135280047

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide (PubChem CID 135280047) has the molecular formula C39H51N5O5 and a molecular weight of 669.87 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
• PubChem CID: 135280047
• Molecular Formula: C39H51N5O5
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.39
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
• SMILES: C=CC(=O)N1CCC(Nc2cc(-c3ccc(CN4CCC(OCCOC)CC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
• InChI: InChI=1S/C39H51N5O5/c1-6-37(45)44-17-11-32(12-18-44)42-36-23-31(22-34(28(36)4)38(46)40-24-35-26(2)21-27(3)41-39(35)47)30-9-7-29(8-10-30)25-43-15-13-33(14-16-43)49-20-19-48-5/h6-10,21-23,32-33,42H,1,11-20,24-25H2,2-5H3,(H,40,46)(H,41,47)
• InChIKey: ZQXJLOLBADFFRS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 116.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide (CID 135280047) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide is C=CC(=O)N1CCC(Nc2cc(-c3ccc(CN4CCC(OCCOC)CC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?

The InChIKey is ZQXJLOLBADFFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O5/c1-6-37(45)44-17-11-32(12-18-44)42-36-23-31(22-34(28(36)4)38(46)40-24-35-26(2)21-27(3)41-39(35)47)30-9-7-29(8-10-30)25-43-15-13-33(14-16-43)49-20-19-48-5/h6-10,21-23,32-33,42H,1,11-20,24-25H2,2-5H3,(H,40,46)(H,41,47).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide has a molecular weight of 669.87 g/mol, XLogP of 5.11, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 135280047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).