N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide

C32H38N6O4 — CID 68967423

About N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 68967423) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 68967423
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(CN(CCCCN2CCCC2)C(=O)NC2=COC=C(C3=CC=CCC3)O2)cn1
• InChI: InChI=1S/C32H38N6O4/c33-26-12-4-5-13-27(26)35-31(39)28-15-14-24(20-34-28)21-38(19-9-8-18-37-16-6-7-17-37)32(40)36-30-23-41-22-29(42-30)25-10-2-1-3-11-25/h1-2,4-5,10,12-15,20,22-23H,3,6-9,11,16-19,21,33H2,(H,35,39)(H,36,40)
• InChIKey: MVXVCFYHXHJRJV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide (CID 68967423) is N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(CN(CCCCN2CCCC2)C(=O)NC2=COC=C(C3=CC=CCC3)O2)cn1.

What is the InChIKey of N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is MVXVCFYHXHJRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c33-26-12-4-5-13-27(26)35-31(39)28-15-14-24(20-34-28)21-38(19-9-8-18-37-16-6-7-17-37)32(40)36-30-23-41-22-29(42-30)25-10-2-1-3-11-25/h1-2,4-5,10,12-15,20,22-23H,3,6-9,11,16-19,21,33H2,(H,35,39)(H,36,40).

What are the key properties of N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(4-pyrrolidin-1-ylbutyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 68967423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).