N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide

C33H47IN4O3 — CID 144981269

About N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide

N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide (PubChem CID 144981269) has the molecular formula C33H47IN4O3 and a molecular weight of 674.67 g/mol. Its IUPAC name is N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
• PubChem CID: 144981269
• Molecular Formula: C33H47IN4O3
• Molecular Weight: 674.67 g/mol
• Exact Mass: 674.27
• IUPAC Name: N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
• SMILES: CCN(c1cc(C#CC2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(CI(C)C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C33H47IN4O3/c1-7-38(28-12-16-41-17-13-28)31-20-26(9-8-25-10-14-37(6)15-11-25)19-29(24(31)3)32(39)35-22-30-23(2)18-27(21-34(4)5)36-33(30)40/h18-20,25,28H,7,10-17,21-22H2,1-6H3,(H,35,39)(H,36,40)
• InChIKey: GCONKSIENANUKE-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

The IUPAC name of N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide (CID 144981269) is N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide.

What is the SMILES notation for N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

The canonical SMILES for N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide is CCN(c1cc(C#CC2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(CI(C)C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

The InChIKey is GCONKSIENANUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47IN4O3/c1-7-38(28-12-16-41-17-13-28)31-20-26(9-8-25-10-14-37(6)15-11-25)19-29(24(31)3)32(39)35-22-30-23(2)18-27(21-34(4)5)36-33(30)40/h18-20,25,28H,7,10-17,21-22H2,1-6H3,(H,35,39)(H,36,40).

What are the key properties of N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide has a molecular weight of 674.67 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide is sourced from PubChem (CID 144981269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).