3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide

C25H49ClN6O3 — CID 155150624

About 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide

3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide (PubChem CID 155150624) has the molecular formula C25H49ClN6O3 and a molecular weight of 517.16 g/mol. Its IUPAC name is 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide
• PubChem CID: 155150624
• Molecular Formula: C25H49ClN6O3
• Molecular Weight: 517.16 g/mol
• Exact Mass: 516.36
• IUPAC Name: 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide
• SMILES: CCC12CC(C(C(=O)NC3CNCCC3OCCOCCN(C)C)C(N)N)NCC(Cl)CC1(C)C2
• InChI: InChI=1S/C25H49ClN6O3/c1-5-25-13-18(30-14-17(26)12-24(25,2)16-25)21(22(27)28)23(33)31-19-15-29-7-6-20(19)35-11-10-34-9-8-32(3)4/h17-22,29-30H,5-16,27-28H2,1-4H3,(H,31,33)
• InChIKey: WLTHQUBTWIFNTP-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 126.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.16
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide (CID 155150624) is 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide is CCC12CC(C(C(=O)NC3CNCCC3OCCOCCN(C)C)C(N)N)NCC(Cl)CC1(C)C2.

What is the InChIKey of 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide?

The InChIKey is WLTHQUBTWIFNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49ClN6O3/c1-5-25-13-18(30-14-17(26)12-24(25,2)16-25)21(22(27)28)23(33)31-19-15-29-7-6-20(19)35-11-10-34-9-8-32(3)4/h17-22,29-30H,5-16,27-28H2,1-4H3,(H,31,33).

What are the key properties of 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide?

3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide has a molecular weight of 517.16 g/mol, XLogP of 0.45, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).