N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

C32H47N7O2 — CID 142109476

About N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 142109476) has the molecular formula C32H47N7O2 and a molecular weight of 561.78 g/mol. Its IUPAC name is N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
• PubChem CID: 142109476
• Molecular Formula: C32H47N7O2
• Molecular Weight: 561.78 g/mol
• Exact Mass: 561.38
• IUPAC Name: N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
• SMILES: CCCCN(C)CCC(=O)Nc1ccc2c(NCCN(C)C)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
• InChI: InChI=1S/C32H47N7O2/c1-5-6-16-38(4)19-13-30(40)34-24-9-11-26-28(22-24)36-29-23-25(35-31(41)14-20-39-17-7-8-18-39)10-12-27(29)32(26)33-15-21-37(2)3/h9-12,22-23H,5-8,13-21H2,1-4H3,(H,33,36)(H,34,40)(H,35,41)
• InChIKey: SKAUGUOQMUSITH-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 92.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.78
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?

The IUPAC name of N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide (CID 142109476) is N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide.

What is the SMILES notation for N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?

The canonical SMILES for N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide is CCCCN(C)CCC(=O)Nc1ccc2c(NCCN(C)C)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1.

What is the InChIKey of N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?

The InChIKey is SKAUGUOQMUSITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N7O2/c1-5-6-16-38(4)19-13-30(40)34-24-9-11-26-28(22-24)36-29-23-25(35-31(41)14-20-39-17-7-8-18-39)10-12-27(29)32(26)33-15-21-37(2)3/h9-12,22-23H,5-8,13-21H2,1-4H3,(H,33,36)(H,34,40)(H,35,41).

What are the key properties of N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?

N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 561.78 g/mol, XLogP of 4.85, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 142109476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).