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

C31H40N4O3 — CID 134150412

IUPAC8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1
InChIInChI=1S/C31H40N4O3/c36-31(37)27-23-26-7-5-8-29(30(26)32-24-27)35-20-18-34(19-21-35)17-13-25-9-11-28(12-10-25)38-22-6-16-33-14-3-1-2-4-15-33/h5,7-12,23-24H,1-4,6,13-22H2,(H,36,37)
InChIKeySYDQPIHOSLJNHM-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-3-carboxylic acid

8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 134150412) 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-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID134150412
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-3-carboxylic acid
SMILESO=C(O)c1cnc2c(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1
InChIInChI=1S/C31H40N4O3/c36-31(37)27-23-26-7-5-8-29(30(26)32-24-27)35-20-18-34(19-21-35)17-13-25-9-11-28(12-10-25)38-22-6-16-33-14-3-1-2-4-15-33/h5,7-12,23-24H,1-4,6,13-22H2,(H,36,37)
InChIKeySYDQPIHOSLJNHM-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-3-carboxylic acid?
The IUPAC name of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 134150412) is 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cnc2c(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1.
What is the InChIKey of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is SYDQPIHOSLJNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c36-31(37)27-23-26-7-5-8-29(30(26)32-24-27)35-20-18-34(19-21-35)17-13-25-9-11-28(12-10-25)38-22-6-16-33-14-3-1-2-4-15-33/h5,7-12,23-24H,1-4,6,13-22H2,(H,36,37).
What are the key properties of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?
8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-3-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-3-carboxylic acid is sourced from PubChem (CID 134150412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).