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

C48H50N6O4 — CID 127029346

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

1-(3,4-dimethoxyphenyl)-3-[[4-[[1-(3,4-dimethoxyphenyl)-9-ethylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-ethylpyrido[3,4-b]indole (PubChem CID 127029346) has the molecular formula C48H50N6O4 and a molecular weight of 774.97 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[[4-[[1-(3,4-dimethoxyphenyl)-9-ethylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-ethylpyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-3-[[4-[[1-(3,4-dimethoxyphenyl)-9-ethylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-ethylpyrido[3,4-b]indole
• PubChem CID: 127029346
• Molecular Formula: C48H50N6O4
• Molecular Weight: 774.97 g/mol
• Exact Mass: 774.39
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-3-[[4-[[1-(3,4-dimethoxyphenyl)-9-ethylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-ethylpyrido[3,4-b]indole
• SMILES: CCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5c(-c5ccc(OC)c(OC)c5)n4)CC3)nc(-c3ccc(OC)c(OC)c3)c21
• InChI: InChI=1S/C48H50N6O4/c1-7-53-39-15-11-9-13-35(39)37-27-33(49-45(47(37)53)31-17-19-41(55-3)43(25-31)57-5)29-51-21-23-52(24-22-51)30-34-28-38-36-14-10-12-16-40(36)54(8-2)48(38)46(50-34)32-18-20-42(56-4)44(26-32)58-6/h9-20,25-28H,7-8,21-24,29-30H2,1-6H3
• InChIKey: BKLIUCRGSNGYJI-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 79.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.97
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[4-[[1-(3,4-dimethoxyphenyl)-9-ethylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-ethylpyrido[3,4-b]indole (CID 127029346) is 1-(3,4-dimethoxyphenyl)-3-[[4-[[1-(3,4-dimethoxyphenyl)-9-ethylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-ethylpyrido[3,4-b]indole.

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

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[[4-[[1-(3,4-dimethoxyphenyl)-9-ethylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-ethylpyrido[3,4-b]indole is CCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5c(-c5ccc(OC)c(OC)c5)n4)CC3)nc(-c3ccc(OC)c(OC)c3)c21.

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

The InChIKey is BKLIUCRGSNGYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N6O4/c1-7-53-39-15-11-9-13-35(39)37-27-33(49-45(47(37)53)31-17-19-41(55-3)43(25-31)57-5)29-51-21-23-52(24-22-51)30-34-28-38-36-14-10-12-16-40(36)54(8-2)48(38)46(50-34)32-18-20-42(56-4)44(26-32)58-6/h9-20,25-28H,7-8,21-24,29-30H2,1-6H3.

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

1-(3,4-dimethoxyphenyl)-3-[[4-[[1-(3,4-dimethoxyphenyl)-9-ethylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-ethylpyrido[3,4-b]indole has a molecular weight of 774.97 g/mol, XLogP of 9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-3-[[4-[[1-(3,4-dimethoxyphenyl)-9-ethylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-9-ethylpyrido[3,4-b]indole is sourced from PubChem (CID 127029346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).