3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide

C29H52FN7O2 — CID 123287014

About 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide

3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide (PubChem CID 123287014) has the molecular formula C29H52FN7O2 and a molecular weight of 549.78 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide
• PubChem CID: 123287014
• Molecular Formula: C29H52FN7O2
• Molecular Weight: 549.78 g/mol
• Exact Mass: 549.42
• IUPAC Name: 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide
• SMILES: CCC12CCCC(F)CN(CC1)C(C(C(=O)NC1CNCCC1N1CCC(C(=O)N3CCC3)CC1)C(N)N)C2
• InChI: InChI=1S/C29H52FN7O2/c1-2-29-9-3-5-21(30)19-37(16-10-29)24(17-29)25(26(31)32)27(38)34-22-18-33-11-6-23(22)35-14-7-20(8-15-35)28(39)36-12-4-13-36/h20-26,33H,2-19,31-32H2,1H3,(H,34,38)
• InChIKey: XVUFGBZUOOJBEI-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 119.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide (CID 123287014) is 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide is CCC12CCCC(F)CN(CC1)C(C(C(=O)NC1CNCCC1N1CCC(C(=O)N3CCC3)CC1)C(N)N)C2.

What is the InChIKey of 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide?

The InChIKey is XVUFGBZUOOJBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52FN7O2/c1-2-29-9-3-5-21(30)19-37(16-10-29)24(17-29)25(26(31)32)27(38)34-22-18-33-11-6-23(22)35-14-7-20(8-15-35)28(39)36-12-4-13-36/h20-26,33H,2-19,31-32H2,1H3,(H,34,38).

What are the key properties of 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide?

3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide has a molecular weight of 549.78 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide is sourced from PubChem (CID 123287014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).