N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide

C27H25ClN4O4 — CID 67170573

IUPACN-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1cccc(C(NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)c1
InChIInChI=1S/C27H25ClN4O4/c1-29-15-23(33)31-18-8-5-7-17(13-18)25(32-24(34)16-36-19-9-3-2-4-10-19)21-14-22(28)20-11-6-12-30-26(20)27(21)35/h2-14,25,29,35H,15-16H2,1H3,(H,31,33)(H,32,34)
InChIKeyLWYJQSIZPXYPNG-UHFFFAOYSA-N
MW504.97 g/mol
LogP4.04
Rot. Bonds9

About N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide

N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide (PubChem CID 67170573) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide
PubChem CID67170573
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC NameN-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1cccc(C(NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)c1
InChIInChI=1S/C27H25ClN4O4/c1-29-15-23(33)31-18-8-5-7-17(13-18)25(32-24(34)16-36-19-9-3-2-4-10-19)21-14-22(28)20-11-6-12-30-26(20)27(21)35/h2-14,25,29,35H,15-16H2,1H3,(H,31,33)(H,32,34)
InChIKeyLWYJQSIZPXYPNG-UHFFFAOYSA-N
XLogP4.04
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-2-phenoxyacetamide
CID 161339041
N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenylmethyl]-2-(4-phenoxyphenoxy)acetamide;N-[(8-hydroxyquinolin-7-yl)-phenylmethyl]-2-phenoxyacetamide
CID 159008930
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(furan-2-yl)methyl]-2-phenoxyacetamide
CID 4609641
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3-fluorophenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 24961465
N-[(5-chloro-8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]-2-phenoxyacetamide
CID 24958914
N-[(2-chlorophenyl)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 24957416
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3-methoxyphenyl)methyl]butanamide
CID 164865561
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-oxochromen-3-yl)methyl]-2-phenoxyacetamide
CID 67171298
N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 67171329
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide
CID 157258055
N-[(S)-(5-chloro-8-hydroxyquinolin-7-yl)-phenylmethyl]-3-methoxybenzamide
CID 7030471
N-[(2-chloro-4-fluorophenyl)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide;N-[(2-chloro-6-fluorophenyl)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 159332913

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide?
The IUPAC name of N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide (CID 67170573) is N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide is CNCC(=O)Nc1cccc(C(NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)c1.
What is the InChIKey of N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide?
The InChIKey is LWYJQSIZPXYPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-29-15-23(33)31-18-8-5-7-17(13-18)25(32-24(34)16-36-19-9-3-2-4-10-19)21-14-22(28)20-11-6-12-30-26(20)27(21)35/h2-14,25,29,35H,15-16H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide?
N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide has a molecular weight of 504.97 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide is sourced from PubChem (CID 67170573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).