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

C36H42N6 — CID 127029326

IUPAC9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
SMILESCCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5cn4)CC3)ncc21
InChIInChI=1S/C36H42N6/c1-3-5-15-41-33-13-9-7-11-29(33)31-21-27(37-23-35(31)41)25-39-17-19-40(20-18-39)26-28-22-32-30-12-8-10-14-34(30)42(16-6-4-2)36(32)24-38-28/h7-14,21-24H,3-6,15-20,25-26H2,1-2H3
InChIKeyGJEKZYYTVXRPPS-UHFFFAOYSA-N
MW558.77 g/mol
LogP7.61
Rot. Bonds10

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

9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (PubChem CID 127029326) has the molecular formula C36H42N6 and a molecular weight of 558.77 g/mol. Its IUPAC name is 9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
PubChem CID127029326
Molecular FormulaC36H42N6
Molecular Weight558.77 g/mol
Exact Mass558.35
IUPAC Name9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
SMILESCCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5cn4)CC3)ncc21
InChIInChI=1S/C36H42N6/c1-3-5-15-41-33-13-9-7-11-29(33)31-21-27(37-23-35(31)41)25-39-17-19-40(20-18-39)26-28-22-32-30-12-8-10-14-34(30)42(16-6-4-2)36(32)24-38-28/h7-14,21-24H,3-6,15-20,25-26H2,1-2H3
InChIKeyGJEKZYYTVXRPPS-UHFFFAOYSA-N
XLogP7.61
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
The IUPAC name of 9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (CID 127029326) is 9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is CCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5cn4)CC3)ncc21.
What is the InChIKey of 9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
The InChIKey is GJEKZYYTVXRPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6/c1-3-5-15-41-33-13-9-7-11-29(33)31-21-27(37-23-35(31)41)25-39-17-19-40(20-18-39)26-28-22-32-30-12-8-10-14-34(30)42(16-6-4-2)36(32)24-38-28/h7-14,21-24H,3-6,15-20,25-26H2,1-2H3.
What are the key properties of 9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole has a molecular weight of 558.77 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is sourced from PubChem (CID 127029326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).