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

C36H48N4O2 — CID 166958022

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

3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide (PubChem CID 166958022) has the molecular formula C36H48N4O2 and a molecular weight of 568.81 g/mol. Its IUPAC name is 3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 166958022
• Molecular Formula: C36H48N4O2
• Molecular Weight: 568.81 g/mol
• Exact Mass: 568.38
• IUPAC Name: 3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCC(C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCC1
• InChI: InChI=1S/C36H48N4O2/c1-6-40(31-9-7-8-10-31)34-21-30(29-13-11-28(12-14-29)23-39-17-15-24(2)16-18-39)20-32(27(34)5)35(41)37-22-33-25(3)19-26(4)38-36(33)42/h11-14,19-21,24,31H,6-10,15-18,22-23H2,1-5H3,(H,37,41)(H,38,42)
• InChIKey: CINBNMKGALFRDV-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide (CID 166958022) is 3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide.

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

The canonical SMILES for 3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCC(C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCC1.

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

The InChIKey is CINBNMKGALFRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O2/c1-6-40(31-9-7-8-10-31)34-21-30(29-13-11-28(12-14-29)23-39-17-15-24(2)16-18-39)20-32(27(34)5)35(41)37-22-33-25(3)19-26(4)38-36(33)42/h11-14,19-21,24,31H,6-10,15-18,22-23H2,1-5H3,(H,37,41)(H,38,42).

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

3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide has a molecular weight of 568.81 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 166958022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).