2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid

C20H22Cl2N4O4 — CID 162750466

IUPAC2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid
SMILESCCN(CC(COCC(=O)O)OC)c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C20H22Cl2N4O4/c1-3-26(9-13(29-2)10-30-11-18(27)28)17-6-15(12-7-23-24-8-12)14-4-5-16(21)19(22)20(14)25-17/h4-8,13H,3,9-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyNCOQEWIVACSIGA-UHFFFAOYSA-N
MW453.33 g/mol
LogP3.87
Rot. Bonds10

About 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid

2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid (PubChem CID 162750466) has the molecular formula C20H22Cl2N4O4 and a molecular weight of 453.33 g/mol. Its IUPAC name is 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid
PubChem CID162750466
Molecular FormulaC20H22Cl2N4O4
Molecular Weight453.33 g/mol
Exact Mass452.10
IUPAC Name2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid
SMILESCCN(CC(COCC(=O)O)OC)c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C20H22Cl2N4O4/c1-3-26(9-13(29-2)10-30-11-18(27)28)17-6-15(12-7-23-24-8-12)14-4-5-16(21)19(22)20(14)25-17/h4-8,13H,3,9-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyNCOQEWIVACSIGA-UHFFFAOYSA-N
XLogP3.87
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid with MolForge

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Related Compounds

3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid
CID 162751104
(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 162751111
7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
CID 162751331
methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate
CID 167396110
7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline
CID 162750879
(2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 167396137
(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
CID 167396117
7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone
CID 162750984
methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
CID 162750347
6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole
CID 170427328
4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
CID 177367869
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid?
The IUPAC name of 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid (CID 162750466) is 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid.
What is the SMILES notation for 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid?
The canonical SMILES for 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid is CCN(CC(COCC(=O)O)OC)c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid?
The InChIKey is NCOQEWIVACSIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O4/c1-3-26(9-13(29-2)10-30-11-18(27)28)17-6-15(12-7-23-24-8-12)14-4-5-16(21)19(22)20(14)25-17/h4-8,13H,3,9-11H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid?
2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid has a molecular weight of 453.33 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid is sourced from PubChem (CID 162750466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).