9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole

C46H46N6 — CID 127029591

About 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole

9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (PubChem CID 127029591) has the molecular formula C46H46N6 and a molecular weight of 682.92 g/mol. Its IUPAC name is 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
• PubChem CID: 127029591
• Molecular Formula: C46H46N6
• Molecular Weight: 682.92 g/mol
• Exact Mass: 682.38
• IUPAC Name: 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
• SMILES: c1ccc(CCCn2c3ccccc3c3cc(CN4CCN(Cc5cc6c7ccccc7n(CCCc7ccccc7)c6cn5)CC4)ncc32)cc1
• InChI: InChI=1S/C46H46N6/c1-3-13-35(14-4-1)17-11-23-51-43-21-9-7-19-39(43)41-29-37(47-31-45(41)51)33-49-25-27-50(28-26-49)34-38-30-42-40-20-8-10-22-44(40)52(46(42)32-48-38)24-12-18-36-15-5-2-6-16-36/h1-10,13-16,19-22,29-32H,11-12,17-18,23-28,33-34H2
• InChIKey: MIKFTFAVHFUBBD-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.92
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?

The IUPAC name of 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (CID 127029591) is 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.

What is the SMILES notation for 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?

The canonical SMILES for 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is c1ccc(CCCn2c3ccccc3c3cc(CN4CCN(Cc5cc6c7ccccc7n(CCCc7ccccc7)c6cn5)CC4)ncc32)cc1.

What is the InChIKey of 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?

The InChIKey is MIKFTFAVHFUBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N6/c1-3-13-35(14-4-1)17-11-23-51-43-21-9-7-19-39(43)41-29-37(47-31-45(41)51)33-49-25-27-50(28-26-49)34-38-30-42-40-20-8-10-22-44(40)52(46(42)32-48-38)24-12-18-36-15-5-2-6-16-36/h1-10,13-16,19-22,29-32H,11-12,17-18,23-28,33-34H2.

What are the key properties of 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?

9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole has a molecular weight of 682.92 g/mol, XLogP of 9.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is sourced from PubChem (CID 127029591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).