3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid

C19H19Cl2N5O3 — CID 162751104

IUPAC3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid
SMILESCN(CCC(=O)NCCC(=O)O)c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C19H19Cl2N5O3/c1-26(7-5-16(27)22-6-4-17(28)29)15-8-13(11-9-23-24-10-11)12-2-3-14(20)18(21)19(12)25-15/h2-3,8-10H,4-7H2,1H3,(H,22,27)(H,23,24)(H,28,29)
InChIKeyMINPYSKIFWJLPT-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.35
Rot. Bonds8

About 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid

3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid (PubChem CID 162751104) has the molecular formula C19H19Cl2N5O3 and a molecular weight of 436.30 g/mol. Its IUPAC name is 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid
PubChem CID162751104
Molecular FormulaC19H19Cl2N5O3
Molecular Weight436.30 g/mol
Exact Mass435.09
IUPAC Name3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid
SMILESCN(CCC(=O)NCCC(=O)O)c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C19H19Cl2N5O3/c1-26(7-5-16(27)22-6-4-17(28)29)15-8-13(11-9-23-24-10-11)12-2-3-14(20)18(21)19(12)25-15/h2-3,8-10H,4-7H2,1H3,(H,22,27)(H,23,24)(H,28,29)
InChIKeyMINPYSKIFWJLPT-UHFFFAOYSA-N
XLogP3.35
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 162751111
2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid
CID 162750466
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
3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid
CID 92943164
3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]-N-methylpropanamide
CID 106917420
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677
3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
CID 162750476
4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
CID 156698831
3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid
CID 119912081
6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid
CID 162750139
2-(2-chlorophenyl)-N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 90178109

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid (CID 162751104) is 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid is CN(CCC(=O)NCCC(=O)O)c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid?
The InChIKey is MINPYSKIFWJLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O3/c1-26(7-5-16(27)22-6-4-17(28)29)15-8-13(11-9-23-24-10-11)12-2-3-14(20)18(21)19(12)25-15/h2-3,8-10H,4-7H2,1H3,(H,22,27)(H,23,24)(H,28,29).
What are the key properties of 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid?
3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid has a molecular weight of 436.30 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 162751104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).