8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid

C31H40N4O3 — CID 134143679

IUPAC8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1
InChIInChI=1S/C31H40N4O3/c36-31(37)28-14-11-26-7-5-8-29(30(26)32-28)35-22-20-34(21-23-35)19-15-25-9-12-27(13-10-25)38-24-6-18-33-16-3-1-2-4-17-33/h5,7-14H,1-4,6,15-24H2,(H,36,37)
InChIKeyVGLVSBTUAYHUEF-UHFFFAOYSA-N
MW516.69 g/mol
LogP4.94
Rot. Bonds10

About 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid

8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid (PubChem CID 134143679) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid
PubChem CID134143679
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Name8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1
InChIInChI=1S/C31H40N4O3/c36-31(37)28-14-11-26-7-5-8-29(30(26)32-28)35-22-20-34(21-23-35)19-15-25-9-12-27(13-10-25)38-24-6-18-33-16-3-1-2-4-17-33/h5,7-14H,1-4,6,15-24H2,(H,36,37)
InChIKeyVGLVSBTUAYHUEF-UHFFFAOYSA-N
XLogP4.94
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid?
The IUPAC name of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid (CID 134143679) is 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid?
The canonical SMILES for 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid is O=C(O)c1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1.
What is the InChIKey of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid?
The InChIKey is VGLVSBTUAYHUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c36-31(37)28-14-11-26-7-5-8-29(30(26)32-28)35-22-20-34(21-23-35)19-15-25-9-12-27(13-10-25)38-24-6-18-33-16-3-1-2-4-17-33/h5,7-14H,1-4,6,15-24H2,(H,36,37).
What are the key properties of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid?
8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid has a molecular weight of 516.69 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 134143679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).