3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

C29H54FN7O2 — CID 123878829

About 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123878829) has the molecular formula C29H54FN7O2 and a molecular weight of 551.80 g/mol. Its IUPAC name is 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123878829
• Molecular Formula: C29H54FN7O2
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.43
• IUPAC Name: 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCC12CC(F)CN(C)C(C(C(=O)NC3CNCCC3N3CCN(C4CCOC4)CC3)C(N)N)CC1(CC)C2
• InChI: InChI=1S/C29H54FN7O2/c1-4-28-14-20(30)17-35(3)24(15-29(28,5-2)19-28)25(26(31)32)27(38)34-22-16-33-8-6-23(22)37-11-9-36(10-12-37)21-7-13-39-18-21/h20-26,33H,4-19,31-32H2,1-3H3,(H,34,38)
• InChIKey: QPVDBRYCWHJKLF-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 112.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.80
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
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-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123878829) is 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is CCC12CC(F)CN(C)C(C(C(=O)NC3CNCCC3N3CCN(C4CCOC4)CC3)C(N)N)CC1(CC)C2.

What is the InChIKey of 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

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

What are the key properties of 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 551.80 g/mol, XLogP of 0.73, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123878829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).