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

C42H38N6 — CID 127029327

IUPAC9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
SMILESc1ccc(Cn2c3ccccc3c3cc(CN4CCN(Cc5cc6c7ccccc7n(Cc7ccccc7)c6cn5)CC4)ncc32)cc1
InChIInChI=1S/C42H38N6/c1-3-11-31(12-4-1)27-47-39-17-9-7-15-35(39)37-23-33(43-25-41(37)47)29-45-19-21-46(22-20-45)30-34-24-38-36-16-8-10-18-40(36)48(42(38)26-44-34)28-32-13-5-2-6-14-32/h1-18,23-26H,19-22,27-30H2
InChIKeySINPUEZWMDEARX-UHFFFAOYSA-N
MW626.81 g/mol
LogP8.11
Rot. Bonds8

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

9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (PubChem CID 127029327) has the molecular formula C42H38N6 and a molecular weight of 626.81 g/mol. Its IUPAC name is 9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
PubChem CID127029327
Molecular FormulaC42H38N6
Molecular Weight626.81 g/mol
Exact Mass626.32
IUPAC Name9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
SMILESc1ccc(Cn2c3ccccc3c3cc(CN4CCN(Cc5cc6c7ccccc7n(Cc7ccccc7)c6cn5)CC4)ncc32)cc1
InChIInChI=1S/C42H38N6/c1-3-11-31(12-4-1)27-47-39-17-9-7-15-35(39)37-23-33(43-25-41(37)47)29-45-19-21-46(22-20-45)30-34-24-38-36-16-8-10-18-40(36)48(42(38)26-44-34)28-32-13-5-2-6-14-32/h1-18,23-26H,19-22,27-30H2
InChIKeySINPUEZWMDEARX-UHFFFAOYSA-N
XLogP8.11
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.81
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
The IUPAC name of 9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (CID 127029327) is 9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is c1ccc(Cn2c3ccccc3c3cc(CN4CCN(Cc5cc6c7ccccc7n(Cc7ccccc7)c6cn5)CC4)ncc32)cc1.
What is the InChIKey of 9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
The InChIKey is SINPUEZWMDEARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N6/c1-3-11-31(12-4-1)27-47-39-17-9-7-15-35(39)37-23-33(43-25-41(37)47)29-45-19-21-46(22-20-45)30-34-24-38-36-16-8-10-18-40(36)48(42(38)26-44-34)28-32-13-5-2-6-14-32/h1-18,23-26H,19-22,27-30H2.
What are the key properties of 9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole has a molecular weight of 626.81 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is sourced from PubChem (CID 127029327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).