3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide

C32H58F2N8O2 — CID 123262106

About 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (PubChem CID 123262106) has the molecular formula C32H58F2N8O2 and a molecular weight of 624.87 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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
• PubChem CID: 123262106
• Molecular Formula: C32H58F2N8O2
• Molecular Weight: 624.87 g/mol
• Exact Mass: 624.47
• IUPAC Name: 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
• SMILES: CCN1CCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2CC3(CC)CC3(CC)CC(F)CN2C)CC1
• InChI: InChI=1S/C32H58F2N8O2/c1-5-31-15-21(33)19-39(4)25(16-32(31,6-2)20-31)26(28(35)36)29(43)38-23-18-37-17-22(34)27(23)41-11-13-42(14-12-41)30(44)24-9-8-10-40(24)7-3/h21-28,37H,5-20,35-36H2,1-4H3,(H,38,43)
• InChIKey: FXXANOWUWXNNNJ-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 123.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.87
LogP ≤ 5	0.90
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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (CID 123262106) is 3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is CCN1CCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2CC3(CC)CC3(CC)CC(F)CN2C)CC1.

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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?

The InChIKey is FXXANOWUWXNNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58F2N8O2/c1-5-31-15-21(33)19-39(4)25(16-32(31,6-2)20-31)26(28(35)36)29(43)38-23-18-37-17-22(34)27(23)41-11-13-42(14-12-41)30(44)24-9-8-10-40(24)7-3/h21-28,37H,5-20,35-36H2,1-4H3,(H,38,43).

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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide has a molecular weight of 624.87 g/mol, XLogP of 0.90, 9 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-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is sourced from PubChem (CID 123262106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).