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

C31H42N4O — CID 134139893

IUPAC8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline
SMILESc1cnc2c(N3CCN(CCCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1
InChIInChI=1S/C31H42N4O/c1-2-4-19-33(18-3-1)21-8-26-36-29-15-13-27(14-16-29)9-7-20-34-22-24-35(25-23-34)30-12-5-10-28-11-6-17-32-31(28)30/h5-6,10-17H,1-4,7-9,18-26H2
InChIKeyXHHDACAEDLRJOJ-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.63
Rot. Bonds10

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

8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline (PubChem CID 134139893) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is 8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline
PubChem CID134139893
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Name8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline
SMILESc1cnc2c(N3CCN(CCCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1
InChIInChI=1S/C31H42N4O/c1-2-4-19-33(18-3-1)21-8-26-36-29-15-13-27(14-16-29)9-7-20-34-22-24-35(25-23-34)30-12-5-10-28-11-6-17-32-31(28)30/h5-6,10-17H,1-4,7-9,18-26H2
InChIKeyXHHDACAEDLRJOJ-UHFFFAOYSA-N
XLogP5.63
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.63
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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Related Compounds

7-Benzyloxyquinoline
CID 3035604
2-Methyl-5-[2-[4-[[3-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
CID 10127877
8-[4-[2-[4-[3-(Azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline
CID 57780008
3-[8-[4-[2-[4-[3-(Azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-butylquinolin-2-yl]propanoic acid
CID 57780020
6-Methoxy-3-methyl-4-phenoxy-8-(piperazin-1-yl)quinoline
CID 59017478
2-(4-Ethoxyphenyl)quinoxaline
CID 765189
N-(4-(3-(piperidin-1-yl)propoxy)phenyl)quinolin-4-amine
CID 10067161
6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 10452875
{3-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-propyl}-quinolin-4-yl-amine; Oxalic acid
CID 10949464
{2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-ethyl}-quinolin-4-yl-amine; Oxalic acid
CID 11003651
8-[4-[4-[4-[3-(Azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline
CID 134136763
1-[3-(4-Benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline?
The IUPAC name of 8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline (CID 134139893) is 8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline?
The canonical SMILES for 8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline is c1cnc2c(N3CCN(CCCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1.
What is the InChIKey of 8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline?
The InChIKey is XHHDACAEDLRJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-2-4-19-33(18-3-1)21-8-26-36-29-15-13-27(14-16-29)9-7-20-34-22-24-35(25-23-34)30-12-5-10-28-11-6-17-32-31(28)30/h5-6,10-17H,1-4,7-9,18-26H2.
What are the key properties of 8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline?
8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline has a molecular weight of 486.70 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 134139893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).