3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide

C32H57FN6O2 — CID 155151048

About 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide

3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide (PubChem CID 155151048) has the molecular formula C32H57FN6O2 and a molecular weight of 576.85 g/mol. Its IUPAC name is 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide
• PubChem CID: 155151048
• Molecular Formula: C32H57FN6O2
• Molecular Weight: 576.85 g/mol
• Exact Mass: 576.45
• IUPAC Name: 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide
• SMILES: COC1CCN(C2CC(C3CCCCC3)NCC2NC(=O)C(C(N)N)C2CC3(/C=C\C(F)CN2)CCCCC3)CC1
• InChI: InChI=1S/C32H57FN6O2/c1-41-24-11-16-39(17-12-24)28-18-25(22-8-4-2-5-9-22)37-21-27(28)38-31(40)29(30(34)35)26-19-32(13-6-3-7-14-32)15-10-23(33)20-36-26/h10,15,22-30,36-37H,2-9,11-14,16-21,34-35H2,1H3,(H,38,40)/b15-10-
• InChIKey: QPIVFWFMYWZBPP-GDNBJRDFSA-N
• XLogP: 2.96
• TPSA: 117.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.85
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide?

The IUPAC name of 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide (CID 155151048) is 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide.

What is the SMILES notation for 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide?

The canonical SMILES for 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide is COC1CCN(C2CC(C3CCCCC3)NCC2NC(=O)C(C(N)N)C2CC3(/C=C\C(F)CN2)CCCCC3)CC1.

What is the InChIKey of 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide?

The InChIKey is QPIVFWFMYWZBPP-GDNBJRDFSA-N. The full InChI is InChI=1S/C32H57FN6O2/c1-41-24-11-16-39(17-12-24)28-18-25(22-8-4-2-5-9-22)37-21-27(28)38-31(40)29(30(34)35)26-19-32(13-6-3-7-14-32)15-10-23(33)20-36-26/h10,15,22-30,36-37H,2-9,11-14,16-21,34-35H2,1H3,(H,38,40)/b15-10-.

What are the key properties of 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide?

3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide has a molecular weight of 576.85 g/mol, XLogP of 2.96, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[6-cyclohexyl-4-(4-methoxypiperidin-1-yl)piperidin-3-yl]-2-[(12Z)-11-fluoro-9-azaspiro[5.7]tridec-12-en-8-yl]propanamide is sourced from PubChem (CID 155151048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).