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

C50H54N6O2 — CID 127028757

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

9-butyl-3-[[4-[[9-butyl-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 127028757) has the molecular formula C50H54N6O2 and a molecular weight of 771.02 g/mol. Its IUPAC name is 9-butyl-3-[[4-[[9-butyl-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-butyl-3-[[4-[[9-butyl-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: 127028757
• Molecular Formula: C50H54N6O2
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.43
• IUPAC Name: 9-butyl-3-[[4-[[9-butyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole
• SMILES: CCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5c(-c5ccc(OC)cc5)n4)CC3)nc(-c3ccc(OC)cc3)c21
• InChI: InChI=1S/C50H54N6O2/c1-5-7-25-55-45-15-11-9-13-41(45)43-31-37(51-47(49(43)55)35-17-21-39(57-3)22-18-35)33-53-27-29-54(30-28-53)34-38-32-44-42-14-10-12-16-46(42)56(26-8-6-2)50(44)48(52-38)36-19-23-40(58-4)24-20-36/h9-24,31-32H,5-8,25-30,33-34H2,1-4H3
• InChIKey: ZLLURNYDAOXZFF-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 60.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-butyl-3-[[4-[[9-butyl-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-butyl-3-[[4-[[9-butyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole (CID 127028757) is 9-butyl-3-[[4-[[9-butyl-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-butyl-3-[[4-[[9-butyl-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-butyl-3-[[4-[[9-butyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(4-methoxyphenyl)pyrido[3,4-b]indole is CCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5c(-c5ccc(OC)cc5)n4)CC3)nc(-c3ccc(OC)cc3)c21.

What is the InChIKey of 9-butyl-3-[[4-[[9-butyl-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 ZLLURNYDAOXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N6O2/c1-5-7-25-55-45-15-11-9-13-41(45)43-31-37(51-47(49(43)55)35-17-21-39(57-3)22-18-35)33-53-27-29-54(30-28-53)34-38-32-44-42-14-10-12-16-46(42)56(26-8-6-2)50(44)48(52-38)36-19-23-40(58-4)24-20-36/h9-24,31-32H,5-8,25-30,33-34H2,1-4H3.

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

9-butyl-3-[[4-[[9-butyl-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 771.02 g/mol, XLogP of 10.96, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butyl-3-[[4-[[9-butyl-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 127028757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).