methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate

C25H17Cl4N3O3 — CID 11999284

IUPACmethyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H17Cl4N3O3/c1-35-25(34)21(32-24(33)23-17(28)11-30-12-18(23)29)10-13-5-7-19-14(9-13)6-8-20(31-19)22-15(26)3-2-4-16(22)27/h2-9,11-12,21H,10H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyZJTGFRRNDXRPER-NRFANRHFSA-N
MW549.24 g/mol
LogP6.42
Rot. Bonds6

About methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate

methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate (PubChem CID 11999284) has the molecular formula C25H17Cl4N3O3 and a molecular weight of 549.24 g/mol. Its IUPAC name is methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
PubChem CID11999284
Molecular FormulaC25H17Cl4N3O3
Molecular Weight549.24 g/mol
Exact Mass547.00
IUPAC Namemethyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H17Cl4N3O3/c1-35-25(34)21(32-24(33)23-17(28)11-30-12-18(23)29)10-13-5-7-19-14(9-13)6-8-20(31-19)22-15(26)3-2-4-16(22)27/h2-9,11-12,21H,10H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyZJTGFRRNDXRPER-NRFANRHFSA-N
XLogP6.42
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.24
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate (CID 11999284) is methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate is COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cncc1Cl.
What is the InChIKey of methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate?
The InChIKey is ZJTGFRRNDXRPER-NRFANRHFSA-N. The full InChI is InChI=1S/C25H17Cl4N3O3/c1-35-25(34)21(32-24(33)23-17(28)11-30-12-18(23)29)10-13-5-7-19-14(9-13)6-8-20(31-19)22-15(26)3-2-4-16(22)27/h2-9,11-12,21H,10H2,1H3,(H,32,33)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate?
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate has a molecular weight of 549.24 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate is sourced from PubChem (CID 11999284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).