N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide

C37H59N7O3 — CID 176578998

About N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide

N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide (PubChem CID 176578998) has the molecular formula C37H59N7O3 and a molecular weight of 649.93 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide
• PubChem CID: 176578998
• Molecular Formula: C37H59N7O3
• Molecular Weight: 649.93 g/mol
• Exact Mass: 649.47
• IUPAC Name: N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide
• SMILES: CN1CCN(C(=O)CN2CCC(CN3CCN(C(=O)C(NC(=O)c4cccc(C5CCCNC5)c4)C4CCCCC4)CC3)CC2)CC1
• InChI: InChI=1S/C37H59N7O3/c1-40-17-21-43(22-18-40)34(45)28-41-15-12-29(13-16-41)27-42-19-23-44(24-20-42)37(47)35(30-7-3-2-4-8-30)39-36(46)32-10-5-9-31(25-32)33-11-6-14-38-26-33/h5,9-10,25,29-30,33,35,38H,2-4,6-8,11-24,26-28H2,1H3,(H,39,46)
• InChIKey: BHGSEWRTGIRLBK-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 91.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.93
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide?

The IUPAC name of N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide (CID 176578998) is N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide?

The canonical SMILES for N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide is CN1CCN(C(=O)CN2CCC(CN3CCN(C(=O)C(NC(=O)c4cccc(C5CCCNC5)c4)C4CCCCC4)CC3)CC2)CC1.

What is the InChIKey of N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide?

The InChIKey is BHGSEWRTGIRLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N7O3/c1-40-17-21-43(22-18-40)34(45)28-41-15-12-29(13-16-41)27-42-19-23-44(24-20-42)37(47)35(30-7-3-2-4-8-30)39-36(46)32-10-5-9-31(25-32)33-11-6-14-38-26-33/h5,9-10,25,29-30,33,35,38H,2-4,6-8,11-24,26-28H2,1H3,(H,39,46).

What are the key properties of N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide?

N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide has a molecular weight of 649.93 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide is sourced from PubChem (CID 176578998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).