2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid

C24H26N4O4 — CID 50783033

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
SMILESCN1CCCN(c2cc(C(=O)O)c3cc(NC(=O)COc4ccccc4)ccc3n2)CC1
InChIInChI=1S/C24H26N4O4/c1-27-10-5-11-28(13-12-27)22-15-20(24(30)31)19-14-17(8-9-21(19)26-22)25-23(29)16-32-18-6-3-2-4-7-18/h2-4,6-9,14-15H,5,10-13,16H2,1H3,(H,25,29)(H,30,31)
InChIKeyDOPUVXKSCYLFBR-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.09
Rot. Bonds6

About 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid

2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid (PubChem CID 50783033) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
PubChem CID50783033
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
SMILESCN1CCCN(c2cc(C(=O)O)c3cc(NC(=O)COc4ccccc4)ccc3n2)CC1
InChIInChI=1S/C24H26N4O4/c1-27-10-5-11-28(13-12-27)22-15-20(24(30)31)19-14-17(8-9-21(19)26-22)25-23(29)16-32-18-6-3-2-4-7-18/h2-4,6-9,14-15H,5,10-13,16H2,1H3,(H,25,29)(H,30,31)
InChIKeyDOPUVXKSCYLFBR-UHFFFAOYSA-N
XLogP3.09
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid (CID 50783033) is 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid is CN1CCCN(c2cc(C(=O)O)c3cc(NC(=O)COc4ccccc4)ccc3n2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid?
The InChIKey is DOPUVXKSCYLFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-27-10-5-11-28(13-12-27)22-15-20(24(30)31)19-14-17(8-9-21(19)26-22)25-23(29)16-32-18-6-3-2-4-7-18/h2-4,6-9,14-15H,5,10-13,16H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid?
2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid has a molecular weight of 434.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid is sourced from PubChem (CID 50783033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).