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

C44H42N6O2 — CID 127028756

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

1-(4-methoxyphenyl)-3-[[4-[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-methylpyrido[3,4-b]indole (PubChem CID 127028756) has the molecular formula C44H42N6O2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[4-[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-methylpyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-3-[[4-[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-methylpyrido[3,4-b]indole
• PubChem CID: 127028756
• Molecular Formula: C44H42N6O2
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.34
• IUPAC Name: 1-(4-methoxyphenyl)-3-[[4-[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-methylpyrido[3,4-b]indole
• SMILES: COc1ccc(-c2nc(CN3CCN(Cc4cc5c6ccccc6n(C)c5c(-c5ccc(OC)cc5)n4)CC3)cc3c4ccccc4n(C)c23)cc1
• InChI: InChI=1S/C44H42N6O2/c1-47-39-11-7-5-9-35(39)37-25-31(45-41(43(37)47)29-13-17-33(51-3)18-14-29)27-49-21-23-50(24-22-49)28-32-26-38-36-10-6-8-12-40(36)48(2)44(38)42(46-32)30-15-19-34(52-4)20-16-30/h5-20,25-26H,21-24,27-28H2,1-4H3
• InChIKey: HWEIOHCNEKWZBS-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 60.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(4-methoxyphenyl)-3-[[4-[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-methylpyrido[3,4-b]indole (CID 127028756) is 1-(4-methoxyphenyl)-3-[[4-[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-methylpyrido[3,4-b]indole.

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

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

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

The InChIKey is HWEIOHCNEKWZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6O2/c1-47-39-11-7-5-9-35(39)37-25-31(45-41(43(37)47)29-13-17-33(51-3)18-14-29)27-49-21-23-50(24-22-49)28-32-26-38-36-10-6-8-12-40(36)48(2)44(38)42(46-32)30-15-19-34(52-4)20-16-30/h5-20,25-26H,21-24,27-28H2,1-4H3.

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

1-(4-methoxyphenyl)-3-[[4-[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-methylpyrido[3,4-b]indole has a molecular weight of 686.86 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-3-[[4-[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-methylpyrido[3,4-b]indole is sourced from PubChem (CID 127028756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).