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

C38H49N5O3 — CID 135280392

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide (PubChem CID 135280392) has the molecular formula C38H49N5O3 and a molecular weight of 623.84 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide
• PubChem CID: 135280392
• Molecular Formula: C38H49N5O3
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.38
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide
• SMILES: C=CC(=O)N1CCC(N(CC)c2cc(-c3ccc(CN4CCCCC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
• InChI: InChI=1S/C38H49N5O3/c1-6-36(44)42-19-15-32(16-20-42)43(7-2)35-23-31(30-13-11-29(12-14-30)25-41-17-9-8-10-18-41)22-33(28(35)5)37(45)39-24-34-26(3)21-27(4)40-38(34)46/h6,11-14,21-23,32H,1,7-10,15-20,24-25H2,2-5H3,(H,39,45)(H,40,46)
• InChIKey: LXMJPSJCAXTTPP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide (CID 135280392) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide.

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

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide is C=CC(=O)N1CCC(N(CC)c2cc(-c3ccc(CN4CCCCC4)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]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide?

The InChIKey is LXMJPSJCAXTTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O3/c1-6-36(44)42-19-15-32(16-20-42)43(7-2)35-23-31(30-13-11-29(12-14-30)25-41-17-9-8-10-18-41)22-33(28(35)5)37(45)39-24-34-26(3)21-27(4)40-38(34)46/h6,11-14,21-23,32H,1,7-10,15-20,24-25H2,2-5H3,(H,39,45)(H,40,46).

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide has a molecular weight of 623.84 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 135280392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).