2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol

C30H38N6O — CID 72535480

IUPAC2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol
SMILESOCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)C3CCCc4cccnc43)c21
InChIInChI=1S/C30H38N6O/c37-21-20-36-27-9-2-1-8-24(27)25-11-13-32-26(30(25)36)22-35(17-5-16-34-18-14-31-15-19-34)28-10-3-6-23-7-4-12-33-29(23)28/h1-2,4,7-9,11-13,28,31,37H,3,5-6,10,14-22H2
InChIKeyPLCLLBVMKOLHCX-UHFFFAOYSA-N
MW498.68 g/mol
LogP3.75
Rot. Bonds9

About 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol

2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol (PubChem CID 72535480) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol
PubChem CID72535480
Molecular FormulaC30H38N6O
Molecular Weight498.68 g/mol
Exact Mass498.31
IUPAC Name2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol
SMILESOCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)C3CCCc4cccnc43)c21
InChIInChI=1S/C30H38N6O/c37-21-20-36-27-9-2-1-8-24(27)25-11-13-32-26(30(25)36)22-35(17-5-16-34-18-14-31-15-19-34)28-10-3-6-23-7-4-12-33-29(23)28/h1-2,4,7-9,11-13,28,31,37H,3,5-6,10,14-22H2
InChIKeyPLCLLBVMKOLHCX-UHFFFAOYSA-N
XLogP3.75
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol?
The IUPAC name of 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol (CID 72535480) is 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol.
What is the SMILES notation for 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol?
The canonical SMILES for 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol is OCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)C3CCCc4cccnc43)c21.
What is the InChIKey of 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol?
The InChIKey is PLCLLBVMKOLHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c37-21-20-36-27-9-2-1-8-24(27)25-11-13-32-26(30(25)36)22-35(17-5-16-34-18-14-31-15-19-34)28-10-3-6-23-7-4-12-33-29(23)28/h1-2,4,7-9,11-13,28,31,37H,3,5-6,10,14-22H2.
What are the key properties of 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol?
2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol has a molecular weight of 498.68 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol is sourced from PubChem (CID 72535480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).