8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline

C32H44N4O — CID 134136763

IUPAC8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline
SMILESc1cnc2c(N3CCN(CCCCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1
InChIInChI=1S/C32H44N4O/c1-2-5-20-34(19-4-1)22-9-27-37-30-16-14-28(15-17-30)10-3-6-21-35-23-25-36(26-24-35)31-13-7-11-29-12-8-18-33-32(29)31/h7-8,11-18H,1-6,9-10,19-27H2
InChIKeyHKPKDTNLXGOYIC-UHFFFAOYSA-N
MW500.73 g/mol
LogP6.02
Rot. Bonds11

About 8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline

8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline (PubChem CID 134136763) has the molecular formula C32H44N4O and a molecular weight of 500.73 g/mol. Its IUPAC name is 8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline
PubChem CID134136763
Molecular FormulaC32H44N4O
Molecular Weight500.73 g/mol
Exact Mass500.35
IUPAC Name8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline
SMILESc1cnc2c(N3CCN(CCCCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1
InChIInChI=1S/C32H44N4O/c1-2-5-20-34(19-4-1)22-9-27-37-30-16-14-28(15-17-30)10-3-6-21-35-23-25-36(26-24-35)31-13-7-11-29-12-8-18-33-32(29)31/h7-8,11-18H,1-6,9-10,19-27H2
InChIKeyHKPKDTNLXGOYIC-UHFFFAOYSA-N
XLogP6.02
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline?
The IUPAC name of 8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline (CID 134136763) is 8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline?
The canonical SMILES for 8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline is c1cnc2c(N3CCN(CCCCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1.
What is the InChIKey of 8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline?
The InChIKey is HKPKDTNLXGOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O/c1-2-5-20-34(19-4-1)22-9-27-37-30-16-14-28(15-17-30)10-3-6-21-35-23-25-36(26-24-35)31-13-7-11-29-12-8-18-33-32(29)31/h7-8,11-18H,1-6,9-10,19-27H2.
What are the key properties of 8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline?
8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline has a molecular weight of 500.73 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 134136763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).