3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide

C33H59FN8O2 — CID 155151075

About 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide (PubChem CID 155151075) has the molecular formula C33H59FN8O2 and a molecular weight of 618.89 g/mol. Its IUPAC name is 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide
• PubChem CID: 155151075
• Molecular Formula: C33H59FN8O2
• Molecular Weight: 618.89 g/mol
• Exact Mass: 618.47
• IUPAC Name: 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCCC3)CC2)NC1)C1NCC(F)CCC12CCCC2
• InChI: InChI=1S/C33H59FN8O2/c34-23-7-13-33(11-1-2-12-33)29(39-20-23)28(30(35)36)31(43)40-27-21-37-14-8-25(27)22-5-6-26(38-19-22)32(44)42-17-9-24(10-18-42)41-15-3-4-16-41/h22-30,37-39H,1-21,35-36H2,(H,40,43)
• InChIKey: XYODDEKIPKWURP-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 140.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.89
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide (CID 155151075) is 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCCC3)CC2)NC1)C1NCC(F)CCC12CCCC2.

What is the InChIKey of 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?

The InChIKey is XYODDEKIPKWURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59FN8O2/c34-23-7-13-33(11-1-2-12-33)29(39-20-23)28(30(35)36)31(43)40-27-21-37-14-8-25(27)22-5-6-26(38-19-22)32(44)42-17-9-24(10-18-42)41-15-3-4-16-41/h22-30,37-39H,1-21,35-36H2,(H,40,43).

What are the key properties of 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide has a molecular weight of 618.89 g/mol, XLogP of 1.05, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155151075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).