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

C23H31ClN6O3 — CID 46227120

IUPAC2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide
SMILESO=C(NCCN1CCOCC1)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C23H31ClN6O3/c24-18-1-2-19-20(3-4-25-21(19)17-18)26-5-7-28-9-11-30(12-10-28)23(32)22(31)27-6-8-29-13-15-33-16-14-29/h1-4,17H,5-16H2,(H,25,26)(H,27,31)
InChIKeyJISPXDJMWRMPPN-UHFFFAOYSA-N
MW474.99 g/mol
LogP0.89
Rot. Bonds7

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

2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide (PubChem CID 46227120) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide
PubChem CID46227120
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
IUPAC Name2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide
SMILESO=C(NCCN1CCOCC1)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C23H31ClN6O3/c24-18-1-2-19-20(3-4-25-21(19)17-18)26-5-7-28-9-11-30(12-10-28)23(32)22(31)27-6-8-29-13-15-33-16-14-29/h1-4,17H,5-16H2,(H,25,26)(H,27,31)
InChIKeyJISPXDJMWRMPPN-UHFFFAOYSA-N
XLogP0.89
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(2-morpholin-4-ylethyl)-2-oxoacetamide?
The IUPAC name of 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide (CID 46227120) is 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide is O=C(NCCN1CCOCC1)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-(2-morpholin-4-ylethyl)-2-oxoacetamide?
The InChIKey is JISPXDJMWRMPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c24-18-1-2-19-20(3-4-25-21(19)17-18)26-5-7-28-9-11-30(12-10-28)23(32)22(31)27-6-8-29-13-15-33-16-14-29/h1-4,17H,5-16H2,(H,25,26)(H,27,31).
What are the key properties of 2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide?
2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide has a molecular weight of 474.99 g/mol, XLogP of 0.89, 7 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-(2-morpholin-4-ylethyl)-2-oxoacetamide is sourced from PubChem (CID 46227120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).