N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide

C29H36N6O2 — CID 66689707

About N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide

N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide (PubChem CID 66689707) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
• PubChem CID: 66689707
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
• SMILES: Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCNCC2)c1=O
• InChI: InChI=1S/C29H36N6O2/c1-20-8-9-23(28(36)32-24-10-11-24)18-25(20)35-17-14-31-27(29(35)37)33-26(22-6-4-3-5-7-22)21(2)19-34-15-12-30-13-16-34/h3-9,14,17-18,21,24,26,30H,10-13,15-16,19H2,1-2H3,(H,31,33)(H,32,36)/t21-,26+/m0/s1
• InChIKey: KPGDIECQHNNIDJ-HFZDXXHNSA-N
• XLogP: 3.13
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?

The IUPAC name of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide (CID 66689707) is N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?

The canonical SMILES for N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCNCC2)c1=O.

What is the InChIKey of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?

The InChIKey is KPGDIECQHNNIDJ-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-20-8-9-23(28(36)32-24-10-11-24)18-25(20)35-17-14-31-27(29(35)37)33-26(22-6-4-3-5-7-22)21(2)19-34-15-12-30-13-16-34/h3-9,14,17-18,21,24,26,30H,10-13,15-16,19H2,1-2H3,(H,31,33)(H,32,36)/t21-,26+/m0/s1.

What are the key properties of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?

N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide has a molecular weight of 500.65 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-1-phenyl-3-piperazin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide is sourced from PubChem (CID 66689707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).