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

C56H50N6O2 — CID 127029059

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

9-benzyl-3-[[4-[[9-benzyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole (PubChem CID 127029059) has the molecular formula C56H50N6O2 and a molecular weight of 839.06 g/mol. Its IUPAC name is 9-benzyl-3-[[4-[[9-benzyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-benzyl-3-[[4-[[9-benzyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole
• PubChem CID: 127029059
• Molecular Formula: C56H50N6O2
• Molecular Weight: 839.06 g/mol
• Exact Mass: 838.40
• IUPAC Name: 9-benzyl-3-[[4-[[9-benzyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole
• SMILES: COc1ccc(-c2nc(CN3CCN(Cc4cc5c6ccccc6n(Cc6ccccc6)c5c(-c5ccc(OC)cc5)n4)CC3)cc3c4ccccc4n(Cc4ccccc4)c23)cc1
• InChI: InChI=1S/C56H50N6O2/c1-63-45-25-21-41(22-26-45)53-55-49(47-17-9-11-19-51(47)61(55)35-39-13-5-3-6-14-39)33-43(57-53)37-59-29-31-60(32-30-59)38-44-34-50-48-18-10-12-20-52(48)62(36-40-15-7-4-8-16-40)56(50)54(58-44)42-23-27-46(64-2)28-24-42/h3-28,33-34H,29-32,35-38H2,1-2H3
• InChIKey: MLPZDILMCMZAFL-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 60.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.06
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-benzyl-3-[[4-[[9-benzyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole (CID 127029059) is 9-benzyl-3-[[4-[[9-benzyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole.

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

The canonical SMILES for 9-benzyl-3-[[4-[[9-benzyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole is COc1ccc(-c2nc(CN3CCN(Cc4cc5c6ccccc6n(Cc6ccccc6)c5c(-c5ccc(OC)cc5)n4)CC3)cc3c4ccccc4n(Cc4ccccc4)c23)cc1.

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

The InChIKey is MLPZDILMCMZAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N6O2/c1-63-45-25-21-41(22-26-45)53-55-49(47-17-9-11-19-51(47)61(55)35-39-13-5-3-6-14-39)33-43(57-53)37-59-29-31-60(32-30-59)38-44-34-50-48-18-10-12-20-52(48)62(36-40-15-7-4-8-16-40)56(50)54(58-44)42-23-27-46(64-2)28-24-42/h3-28,33-34H,29-32,35-38H2,1-2H3.

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

9-benzyl-3-[[4-[[9-benzyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole has a molecular weight of 839.06 g/mol, XLogP of 11.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-3-[[4-[[9-benzyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole is sourced from PubChem (CID 127029059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).