3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide

C29H54FN7O2 — CID 155150689

About 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150689) has the molecular formula C29H54FN7O2 and a molecular weight of 551.80 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 155150689
• Molecular Formula: C29H54FN7O2
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.43
• IUPAC Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: CN1CC[C@@H](OC2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCC4)CCC(F)CN3)CC2)C1
• InChI: InChI=1S/C29H54FN7O2/c1-36-13-6-22(19-36)39-21-7-14-37(15-8-21)25-5-12-33-18-24(25)35-28(38)26(27(31)32)23-16-29(9-2-3-10-29)11-4-20(30)17-34-23/h20-27,33-34H,2-19,31-32H2,1H3,(H,35,38)/t20?,22-,23?,24?,25?,26?/m1/s1
• InChIKey: WKIJPEGACIVULD-NWLQNPIFSA-N
• XLogP: 0.92
• TPSA: 120.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.80
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
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-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide (CID 155150689) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide is CN1CC[C@@H](OC2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCC4)CCC(F)CN3)CC2)C1.

What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is WKIJPEGACIVULD-NWLQNPIFSA-N. The full InChI is InChI=1S/C29H54FN7O2/c1-36-13-6-22(19-36)39-21-7-14-37(15-8-21)25-5-12-33-18-24(25)35-28(38)26(27(31)32)23-16-29(9-2-3-10-29)11-4-20(30)17-34-23/h20-27,33-34H,2-19,31-32H2,1H3,(H,35,38)/t20?,22-,23?,24?,25?,26?/m1/s1.

What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 551.80 g/mol, XLogP of 0.92, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).