2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide

C24H33ClN6O3 — CID 46227141

IUPAC2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
SMILESO=C(NCCCN1CCOCC1)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H33ClN6O3/c25-19-2-3-20-21(4-6-26-22(20)18-19)27-7-9-30-10-12-31(13-11-30)24(33)23(32)28-5-1-8-29-14-16-34-17-15-29/h2-4,6,18H,1,5,7-17H2,(H,26,27)(H,28,32)
InChIKeyUVCYDUQCSKVNFX-UHFFFAOYSA-N
MW489.02 g/mol
LogP1.28
Rot. Bonds8

About 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide

2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide (PubChem CID 46227141) has the molecular formula C24H33ClN6O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
PubChem CID46227141
Molecular FormulaC24H33ClN6O3
Molecular Weight489.02 g/mol
Exact Mass488.23
IUPAC Name2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
SMILESO=C(NCCCN1CCOCC1)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H33ClN6O3/c25-19-2-3-20-21(4-6-26-22(20)18-19)27-7-9-30-10-12-31(13-11-30)24(33)23(32)28-5-1-8-29-14-16-34-17-15-29/h2-4,6,18H,1,5,7-17H2,(H,26,27)(H,28,32)
InChIKeyUVCYDUQCSKVNFX-UHFFFAOYSA-N
XLogP1.28
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide?
The IUPAC name of 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide (CID 46227141) is 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide is O=C(NCCCN1CCOCC1)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide?
The InChIKey is UVCYDUQCSKVNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O3/c25-19-2-3-20-21(4-6-26-22(20)18-19)27-7-9-30-10-12-31(13-11-30)24(33)23(32)28-5-1-8-29-14-16-34-17-15-29/h2-4,6,18H,1,5,7-17H2,(H,26,27)(H,28,32).
What are the key properties of 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide?
2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide has a molecular weight of 489.02 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide is sourced from PubChem (CID 46227141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).