2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide

C32H41N7O — CID 72535470

About 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide

2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide (PubChem CID 72535470) has the molecular formula C32H41N7O and a molecular weight of 539.73 g/mol. Its IUPAC name is 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide
• PubChem CID: 72535470
• Molecular Formula: C32H41N7O
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.34
• IUPAC Name: 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide
• SMILES: NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)NC3CCNCC3)c12)C1CCCc2cccnc21
• InChI: InChI=1S/C32H41N7O/c33-15-3-4-20-38(29-11-5-7-23-8-6-16-36-31(23)29)21-27-32-26(14-19-35-27)25-9-1-2-10-28(25)39(32)22-30(40)37-24-12-17-34-18-13-24/h1-2,6,8-10,14,16,19,24,29,34H,3-5,7,11-13,15,17-18,20-22,33H2,(H,37,40)
• InChIKey: OIRFPCPZHQDIOS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 101.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide?

The IUPAC name of 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide (CID 72535470) is 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide.

What is the SMILES notation for 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide?

The canonical SMILES for 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide is NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)NC3CCNCC3)c12)C1CCCc2cccnc21.

What is the InChIKey of 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide?

The InChIKey is OIRFPCPZHQDIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O/c33-15-3-4-20-38(29-11-5-7-23-8-6-16-36-31(23)29)21-27-32-26(14-19-35-27)25-9-1-2-10-28(25)39(32)22-30(40)37-24-12-17-34-18-13-24/h1-2,6,8-10,14,16,19,24,29,34H,3-5,7,11-13,15,17-18,20-22,33H2,(H,37,40).

What are the key properties of 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide?

2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide has a molecular weight of 539.73 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide is sourced from PubChem (CID 72535470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).