N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C32H43N7 — CID 72535503

About N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 72535503) has the molecular formula C32H43N7 and a molecular weight of 525.75 g/mol. Its IUPAC name is N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• PubChem CID: 72535503
• Molecular Formula: C32H43N7
• Molecular Weight: 525.75 g/mol
• Exact Mass: 525.36
• IUPAC Name: N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• SMILES: NCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCNCC3)c12)C1CCCc2cccnc21
• InChI: InChI=1S/C32H43N7/c33-14-3-4-20-38(30-12-5-8-25-9-6-15-36-31(25)30)24-28-32-27(13-16-35-28)26-10-1-2-11-29(26)39(32)21-7-19-37-22-17-34-18-23-37/h1-2,6,9-11,13,15-16,30,34H,3-5,7-8,12,14,17-24,33H2
• InChIKey: KRDNCRHWZIFVKV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 75.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.75
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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 N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The IUPAC name of N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 72535503) is N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

What is the SMILES notation for N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The canonical SMILES for N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is NCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCNCC3)c12)C1CCCc2cccnc21.

What is the InChIKey of N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The InChIKey is KRDNCRHWZIFVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7/c33-14-3-4-20-38(30-12-5-8-25-9-6-15-36-31(25)30)24-28-32-27(13-16-35-28)26-10-1-2-11-29(26)39(32)21-7-19-37-22-17-34-18-23-37/h1-2,6,9-11,13,15-16,30,34H,3-5,7-8,12,14,17-24,33H2.

What are the key properties of N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 525.75 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 72535503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).