3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide

C35H49N5O3 — CID 155489946

About 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide

3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide (PubChem CID 155489946) has the molecular formula C35H49N5O3 and a molecular weight of 587.81 g/mol. Its IUPAC name is 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide
• PubChem CID: 155489946
• Molecular Formula: C35H49N5O3
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.38
• IUPAC Name: 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide
• SMILES: CCN(C(=O)C1CCCC1)c1cc(-c2ccc(CN3CCNCC3)cc2)cc(C(=O)NCC2C(=O)NC(C)CC2C)c1C
• InChI: InChI=1S/C35H49N5O3/c1-5-40(35(43)28-8-6-7-9-28)32-20-29(27-12-10-26(11-13-27)22-39-16-14-36-15-17-39)19-30(25(32)4)33(41)37-21-31-23(2)18-24(3)38-34(31)42/h10-13,19-20,23-24,28,31,36H,5-9,14-18,21-22H2,1-4H3,(H,37,41)(H,38,42)
• InChIKey: QATKJYPQRMGWIJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide?

The IUPAC name of 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide (CID 155489946) is 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide.

What is the SMILES notation for 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide?

The canonical SMILES for 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide is CCN(C(=O)C1CCCC1)c1cc(-c2ccc(CN3CCNCC3)cc2)cc(C(=O)NCC2C(=O)NC(C)CC2C)c1C.

What is the InChIKey of 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide?

The InChIKey is QATKJYPQRMGWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O3/c1-5-40(35(43)28-8-6-7-9-28)32-20-29(27-12-10-26(11-13-27)22-39-16-14-36-15-17-39)19-30(25(32)4)33(41)37-21-31-23(2)18-24(3)38-34(31)42/h10-13,19-20,23-24,28,31,36H,5-9,14-18,21-22H2,1-4H3,(H,37,41)(H,38,42).

What are the key properties of 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide?

3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide has a molecular weight of 587.81 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 155489946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).