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

C39H53N5O4 — CID 170420540

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(4-pentanoylpiperazin-1-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-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 170420540) has the molecular formula C39H53N5O4 and a molecular weight of 655.88 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-[(4-pentanoylpiperazin-1-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-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 170420540
• Molecular Formula: C39H53N5O4
• Molecular Weight: 655.88 g/mol
• Exact Mass: 655.41
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: CCCCC(=O)N1CCN(Cc2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(N(CC)C4CCOCC4)c3)cc2)CC1
• InChI: InChI=1S/C39H53N5O4/c1-6-8-9-37(45)43-18-16-42(17-19-43)26-30-10-12-31(13-11-30)32-23-34(38(46)40-25-35-27(3)22-28(4)41-39(35)47)29(5)36(24-32)44(7-2)33-14-20-48-21-15-33/h10-13,22-24,33H,6-9,14-21,25-26H2,1-5H3,(H,40,46)(H,41,47)
• InChIKey: HUWSVJCRLKVPHW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.88
LogP ≤ 5	5.74
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-[(4-pentanoylpiperazin-1-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-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide (CID 170420540) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(4-pentanoylpiperazin-1-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-[(4-pentanoylpiperazin-1-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-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide is CCCCC(=O)N1CCN(Cc2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(N(CC)C4CCOCC4)c3)cc2)CC1.

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-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide?

The InChIKey is HUWSVJCRLKVPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O4/c1-6-8-9-37(45)43-18-16-42(17-19-43)26-30-10-12-31(13-11-30)32-23-34(38(46)40-25-35-27(3)22-28(4)41-39(35)47)29(5)36(24-32)44(7-2)33-14-20-48-21-15-33/h10-13,22-24,33H,6-9,14-21,25-26H2,1-5H3,(H,40,46)(H,41,47).

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-[(4-pentanoylpiperazin-1-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-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 655.88 g/mol, XLogP of 5.74, 12 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-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 170420540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).