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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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
3-[8-[4-[2-[4-[3-(Azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid
CID 23582308
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
2-(4-Ethoxyphenyl)quinoxaline
CID 765189
(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-N-(quinolin-7-ylmethyl)piperidin-3-amine
CID 23647858
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-[3-[4-[3-(Azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline
CID 134139893

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).