4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline

C22H31ClN6O — CID 172719265

IUPAC4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline
SMILES[N-]=[N+]=NCCCCCOCCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H31ClN6O/c23-19-6-7-20-21(18-19)25-10-8-22(20)29-14-12-28(13-15-29)11-3-5-17-30-16-4-1-2-9-26-27-24/h6-8,10,18H,1-5,9,11-17H2
InChIKeyGGZPBRZHBDEKTK-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.29
Rot. Bonds12

About 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline

4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline (PubChem CID 172719265) has the molecular formula C22H31ClN6O and a molecular weight of 430.98 g/mol. Its IUPAC name is 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline.

Molecular Properties

Compound Name4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline
PubChem CID172719265
Molecular FormulaC22H31ClN6O
Molecular Weight430.98 g/mol
Exact Mass430.22
IUPAC Name4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline
SMILES[N-]=[N+]=NCCCCCOCCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H31ClN6O/c23-19-6-7-20-21(18-19)25-10-8-22(20)29-14-12-28(13-15-29)11-3-5-17-30-16-4-1-2-9-26-27-24/h6-8,10,18H,1-5,9,11-17H2
InChIKeyGGZPBRZHBDEKTK-UHFFFAOYSA-N
XLogP5.29
TPSA77.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline?
The IUPAC name of 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline (CID 172719265) is 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline.
What is the SMILES notation for 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline?
The canonical SMILES for 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline is [N-]=[N+]=NCCCCCOCCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline?
The InChIKey is GGZPBRZHBDEKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O/c23-19-6-7-20-21(18-19)25-10-8-22(20)29-14-12-28(13-15-29)11-3-5-17-30-16-4-1-2-9-26-27-24/h6-8,10,18H,1-5,9,11-17H2.
What are the key properties of 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline?
4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline has a molecular weight of 430.98 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-azidopentoxy)butyl]piperazin-1-yl]-7-chloroquinoline is sourced from PubChem (CID 172719265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).