3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide

C32H39N5O3 — CID 164611825

About 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide

3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide (PubChem CID 164611825) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide
• PubChem CID: 164611825
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide
• SMILES: CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCNCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
• InChI: InChI=1S/C32H39N5O3/c1-5-37(32(40)24-6-7-24)29-18-25(23-8-10-26(11-9-23)36-14-12-33-13-15-36)17-27(22(29)4)30(38)34-19-28-20(2)16-21(3)35-31(28)39/h8-11,16-18,24,33H,5-7,12-15,19H2,1-4H3,(H,34,38)(H,35,39)
• InChIKey: IGAAQXSBKUGQFH-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide (CID 164611825) is 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide.

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

The canonical SMILES for 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide is CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCNCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.

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

The InChIKey is IGAAQXSBKUGQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-5-37(32(40)24-6-7-24)29-18-25(23-8-10-26(11-9-23)36-14-12-33-13-15-36)17-27(22(29)4)30(38)34-19-28-20(2)16-21(3)35-31(28)39/h8-11,16-18,24,33H,5-7,12-15,19H2,1-4H3,(H,34,38)(H,35,39).

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

3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide has a molecular weight of 541.70 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-piperazin-1-ylphenyl)benzamide is sourced from PubChem (CID 164611825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).