3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide

C29H53F2N7O2 — CID 155150688

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide (PubChem CID 155150688) has the molecular formula C29H53F2N7O2 and a molecular weight of 569.79 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide
• PubChem CID: 155150688
• Molecular Formula: C29H53F2N7O2
• Molecular Weight: 569.79 g/mol
• Exact Mass: 569.42
• IUPAC Name: 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide
• SMILES: CN1CCOC2(CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)C1
• InChI: InChI=1S/C29H53F2N7O2/c1-37-13-14-40-29(19-37)9-11-38(12-10-29)25-21(31)17-34-18-23(25)36-27(39)24(26(32)33)22-15-28(6-3-2-4-7-28)8-5-20(30)16-35-22/h20-26,34-35H,2-19,32-33H2,1H3,(H,36,39)
• InChIKey: JEUQKUIDQWSDDF-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 120.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	0.87
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-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide (CID 155150688) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide is CN1CCOC2(CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)C1.

What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide?

The InChIKey is JEUQKUIDQWSDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53F2N7O2/c1-37-13-14-40-29(19-37)9-11-38(12-10-29)25-21(31)17-34-18-23(25)36-27(39)24(26(32)33)22-15-28(6-3-2-4-7-28)8-5-20(30)16-35-22/h20-26,34-35H,2-19,32-33H2,1H3,(H,36,39).

What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide has a molecular weight of 569.79 g/mol, XLogP of 0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).