8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline

C32H43N3O2 — CID 46870476

IUPAC8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline
SMILESCc1ccc2cccnc2c1OC1CCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIInChI=1S/C32H43N3O2/c1-26-9-12-28-8-6-18-33-31(28)32(26)37-30-16-23-35(24-17-30)22-15-27-10-13-29(14-11-27)36-25-7-21-34-19-4-2-3-5-20-34/h6,8-14,18,30H,2-5,7,15-17,19-25H2,1H3
InChIKeyNWAAQPKYVKIFJT-UHFFFAOYSA-N
MW501.72 g/mol
LogP6.27
Rot. Bonds10

About 8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline

8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline (PubChem CID 46870476) has the molecular formula C32H43N3O2 and a molecular weight of 501.72 g/mol. Its IUPAC name is 8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline.

Molecular Properties

Compound Name8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline
PubChem CID46870476
Molecular FormulaC32H43N3O2
Molecular Weight501.72 g/mol
Exact Mass501.34
IUPAC Name8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline
SMILESCc1ccc2cccnc2c1OC1CCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIInChI=1S/C32H43N3O2/c1-26-9-12-28-8-6-18-33-31(28)32(26)37-30-16-23-35(24-17-30)22-15-27-10-13-29(14-11-27)36-25-7-21-34-19-4-2-3-5-20-34/h6,8-14,18,30H,2-5,7,15-17,19-25H2,1H3
InChIKeyNWAAQPKYVKIFJT-UHFFFAOYSA-N
XLogP6.27
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 56.27
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-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline?
The IUPAC name of 8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline (CID 46870476) is 8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline.
What is the SMILES notation for 8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline?
The canonical SMILES for 8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline is Cc1ccc2cccnc2c1OC1CCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1.
What is the InChIKey of 8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline?
The InChIKey is NWAAQPKYVKIFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O2/c1-26-9-12-28-8-6-18-33-31(28)32(26)37-30-16-23-35(24-17-30)22-15-27-10-13-29(14-11-27)36-25-7-21-34-19-4-2-3-5-20-34/h6,8-14,18,30H,2-5,7,15-17,19-25H2,1H3.
What are the key properties of 8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline?
8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline has a molecular weight of 501.72 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperidin-4-yl]oxy-7-methylquinoline is sourced from PubChem (CID 46870476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).