2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid

C23H28N4O7 — CID 174605178

IUPAC2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid
SMILESO=COCCCCN1CCN(C(=O)CNC(=O)c2cc(OCC(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C23H28N4O7/c28-16-33-12-4-3-7-26-8-10-27(11-9-26)21(29)14-24-23(32)19-13-20(34-15-22(30)31)17-5-1-2-6-18(17)25-19/h1-2,5-6,13,16H,3-4,7-12,14-15H2,(H,24,32)(H,30,31)
InChIKeyINWKSSQVGJRXCJ-UHFFFAOYSA-N
MW472.50 g/mol
LogP0.53
Rot. Bonds12

About 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid

2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid (PubChem CID 174605178) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid
PubChem CID174605178
Molecular FormulaC23H28N4O7
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid
SMILESO=COCCCCN1CCN(C(=O)CNC(=O)c2cc(OCC(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C23H28N4O7/c28-16-33-12-4-3-7-26-8-10-27(11-9-26)21(29)14-24-23(32)19-13-20(34-15-22(30)31)17-5-1-2-6-18(17)25-19/h1-2,5-6,13,16H,3-4,7-12,14-15H2,(H,24,32)(H,30,31)
InChIKeyINWKSSQVGJRXCJ-UHFFFAOYSA-N
XLogP0.53
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid (CID 174605178) is 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid is O=COCCCCN1CCN(C(=O)CNC(=O)c2cc(OCC(=O)O)c3ccccc3n2)CC1.
What is the InChIKey of 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid?
The InChIKey is INWKSSQVGJRXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7/c28-16-33-12-4-3-7-26-8-10-27(11-9-26)21(29)14-24-23(32)19-13-20(34-15-22(30)31)17-5-1-2-6-18(17)25-19/h1-2,5-6,13,16H,3-4,7-12,14-15H2,(H,24,32)(H,30,31).
What are the key properties of 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid?
2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid has a molecular weight of 472.50 g/mol, XLogP of 0.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid is sourced from PubChem (CID 174605178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).