3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C30H53F2N7O2 — CID 123631211

About 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123631211) has the molecular formula C30H53F2N7O2 and a molecular weight of 581.80 g/mol. Its IUPAC name is 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123631211
• Molecular Formula: C30H53F2N7O2
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.42
• IUPAC Name: 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCCC12CC(F)CNC(C(C(=O)NC3CNCCC3N3CCC(C(=O)N4CC(F)C4)CC3)C(N)N)CC1(CC)C2
• InChI: InChI=1S/C30H53F2N7O2/c1-3-8-30-12-20(31)14-36-22(13-29(30,4-2)18-30)25(26(33)34)27(40)37-23-15-35-9-5-24(23)38-10-6-19(7-11-38)28(41)39-16-21(32)17-39/h19-26,35-36H,3-18,33-34H2,1-2H3,(H,37,40)
• InChIKey: GIAXSTXARPIMNA-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 128.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	5
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-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123631211) is 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CCCC12CC(F)CNC(C(C(=O)NC3CNCCC3N3CCC(C(=O)N4CC(F)C4)CC3)C(N)N)CC1(CC)C2.

What is the InChIKey of 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is GIAXSTXARPIMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53F2N7O2/c1-3-8-30-12-20(31)14-36-22(13-29(30,4-2)18-30)25(26(33)34)27(40)37-23-15-35-9-5-24(23)38-10-6-19(7-11-38)28(41)39-16-21(32)17-39/h19-26,35-36H,3-18,33-34H2,1-2H3,(H,37,40).

What are the key properties of 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 581.80 g/mol, XLogP of 1.26, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123631211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).