9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate

C37H40N4O5 — CID 176577853

About 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate

9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate (PubChem CID 176577853) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate
• PubChem CID: 176577853
• Molecular Formula: C37H40N4O5
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.30
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate
• SMILES: CCc1cccc(-c2cnc(C(=O)NCCOCCN(CC)C(=O)OCC3c4ccccc4-c4ccccc43)c(NC(C)=O)c2)c1
• InChI: InChI=1S/C37H40N4O5/c1-4-26-11-10-12-27(21-26)28-22-34(40-25(3)42)35(39-23-28)36(43)38-17-19-45-20-18-41(5-2)37(44)46-24-33-31-15-8-6-13-29(31)30-14-7-9-16-32(30)33/h6-16,21-23,33H,4-5,17-20,24H2,1-3H3,(H,38,43)(H,40,42)
• InChIKey: FAYBKGJMSDRDCL-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate (CID 176577853) is 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate is CCc1cccc(-c2cnc(C(=O)NCCOCCN(CC)C(=O)OCC3c4ccccc4-c4ccccc43)c(NC(C)=O)c2)c1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate?

The InChIKey is FAYBKGJMSDRDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O5/c1-4-26-11-10-12-27(21-26)28-22-34(40-25(3)42)35(39-23-28)36(43)38-17-19-45-20-18-41(5-2)37(44)46-24-33-31-15-8-6-13-29(31)30-14-7-9-16-32(30)33/h6-16,21-23,33H,4-5,17-20,24H2,1-3H3,(H,38,43)(H,40,42).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate?

9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate has a molecular weight of 620.75 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[2-[[3-acetamido-5-(3-ethylphenyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 176577853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).