2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid

C24H17Cl2N3O3 — CID 10389798

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3ccncc3)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H17Cl2N3O3/c25-17-2-1-3-18(26)22(17)23(30)29-21(24(31)32)13-14-4-6-20-16(12-14)5-7-19(28-20)15-8-10-27-11-9-15/h1-12,21H,13H2,(H,29,30)(H,31,32)
InChIKeyQBDMXAGNKJYGKD-UHFFFAOYSA-N
MW466.32 g/mol
LogP5.03
Rot. Bonds6

About 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid (PubChem CID 10389798) has the molecular formula C24H17Cl2N3O3 and a molecular weight of 466.32 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid
PubChem CID10389798
Molecular FormulaC24H17Cl2N3O3
Molecular Weight466.32 g/mol
Exact Mass465.06
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3ccncc3)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H17Cl2N3O3/c25-17-2-1-3-18(26)22(17)23(30)29-21(24(31)32)13-14-4-6-20-16(12-14)5-7-19(28-20)15-8-10-27-11-9-15/h1-12,21H,13H2,(H,29,30)(H,31,32)
InChIKeyQBDMXAGNKJYGKD-UHFFFAOYSA-N
XLogP5.03
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine
CID 10052832
3-[2-(2,6-Dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorophenyl)formamido]propanoic acid
CID 10391292
2-{[1-(4-Chlorophenyl)cyclopentyl]formamido}-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
CID 10393176
3-[2-(2,6-Dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylphenyl)formamido]propanoic acid
CID 10435784
3-[2-(2-Chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 10436625
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2,4-dichlorophenyl)quinolin-6-yl]propanoic acid
CID 23647525
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid
CID 23647526
3-[2-(2-Chloro-6-nitrophenyl)quinolin-6-yl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 23647528
3-[2-(2-Bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 23647530
3-{2-[2-Chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl}-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 23647534
2-[(2,4-Dichloro-6-methylpyridin-3-yl)formamido]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
CID 23647535
2-[(2,6-Dichlorophenyl)formamido]-3-{2-[2-(trifluoromethyl)phenyl]quinolin-6-yl}propanoic acid
CID 9984573

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid (CID 10389798) is 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid is O=C(NC(Cc1ccc2nc(-c3ccncc3)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid?
The InChIKey is QBDMXAGNKJYGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3/c25-17-2-1-3-18(26)22(17)23(30)29-21(24(31)32)13-14-4-6-20-16(12-14)5-7-19(28-20)15-8-10-27-11-9-15/h1-12,21H,13H2,(H,29,30)(H,31,32).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid has a molecular weight of 466.32 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-(2-pyridin-4-ylquinolin-6-yl)propanoic acid is sourced from PubChem (CID 10389798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).