N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide

C35H65F2N7O2 — CID 123560181

About N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide

N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide (PubChem CID 123560181) has the molecular formula C35H65F2N7O2 and a molecular weight of 653.95 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
• PubChem CID: 123560181
• Molecular Formula: C35H65F2N7O2
• Molecular Weight: 653.95 g/mol
• Exact Mass: 653.52
• IUPAC Name: N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
• SMILES: CCCCCCCC1(NC(=O)C(C(N)N)C2CC3(CCCCC)CC3(C)CC(F)CN2)CNCC(F)C1N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C35H65F2N7O2/c1-5-7-9-10-12-14-35(24-40-22-27(37)30(35)44-17-15-43(16-18-44)25(3)45)42-32(46)29(31(38)39)28-20-34(13-11-8-6-2)23-33(34,4)19-26(36)21-41-28/h26-31,40-41H,5-24,38-39H2,1-4H3,(H,42,46)
• InChIKey: FMVSKLUTLGOLFV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 128.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide (CID 123560181) is N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide.

What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide is CCCCCCCC1(NC(=O)C(C(N)N)C2CC3(CCCCC)CC3(C)CC(F)CN2)CNCC(F)C1N1CCN(C(C)=O)CC1.

What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

The InChIKey is FMVSKLUTLGOLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65F2N7O2/c1-5-7-9-10-12-14-35(24-40-22-27(37)30(35)44-17-15-43(16-18-44)25(3)45)42-32(46)29(31(38)39)28-20-34(13-11-8-6-2)23-33(34,4)19-26(36)21-41-28/h26-31,40-41H,5-24,38-39H2,1-4H3,(H,42,46).

What are the key properties of N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide has a molecular weight of 653.95 g/mol, XLogP of 3.60, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-heptylpiperidin-3-yl]-3,3-diamino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide is sourced from PubChem (CID 123560181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).