N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide

C35H46N4O4 — CID 126487192

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide (PubChem CID 126487192) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide
• PubChem CID: 126487192
• Molecular Formula: C35H46N4O4
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.35
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCO[C@@H](C)C3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C35H46N4O4/c1-6-39(30-11-14-42-15-12-30)33-19-29(28-9-7-27(8-10-28)22-38-13-16-43-25(4)21-38)18-31(26(33)5)34(40)36-20-32-23(2)17-24(3)37-35(32)41/h7-10,17-19,25,30H,6,11-16,20-22H2,1-5H3,(H,36,40)(H,37,41)/t25-/m0/s1
• InChIKey: HBACFGPQNRWEGJ-VWLOTQADSA-N
• XLogP: 5.12
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide (CID 126487192) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide.

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

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCO[C@@H](C)C3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide?

The InChIKey is HBACFGPQNRWEGJ-VWLOTQADSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-6-39(30-11-14-42-15-12-30)33-19-29(28-9-7-27(8-10-28)22-38-13-16-43-25(4)21-38)18-31(26(33)5)34(40)36-20-32-23(2)17-24(3)37-35(32)41/h7-10,17-19,25,30H,6,11-16,20-22H2,1-5H3,(H,36,40)(H,37,41)/t25-/m0/s1.

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide has a molecular weight of 586.78 g/mol, XLogP of 5.12, 9 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-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 126487192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).