methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate

C28H25Cl3N2O2 — CID 163656289

IUPACmethyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)N(C)Cc1c(C)cccc1Cl
InChIInChI=1S/C28H25Cl3N2O2/c1-17-6-4-7-21(29)20(17)16-33(2)26(28(34)35-3)15-18-10-12-24-19(14-18)11-13-25(32-24)27-22(30)8-5-9-23(27)31/h4-14,26H,15-16H2,1-3H3
InChIKeyIQMWCCSEYHEBTJ-UHFFFAOYSA-N
MW527.88 g/mol
LogP7.39
Rot. Bonds7

About methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate

methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate (PubChem CID 163656289) has the molecular formula C28H25Cl3N2O2 and a molecular weight of 527.88 g/mol. Its IUPAC name is methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
PubChem CID163656289
Molecular FormulaC28H25Cl3N2O2
Molecular Weight527.88 g/mol
Exact Mass526.10
IUPAC Namemethyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)N(C)Cc1c(C)cccc1Cl
InChIInChI=1S/C28H25Cl3N2O2/c1-17-6-4-7-21(29)20(17)16-33(2)26(28(34)35-3)15-18-10-12-24-19(14-18)11-13-25(32-24)27-22(30)8-5-9-23(27)31/h4-14,26H,15-16H2,1-3H3
InChIKeyIQMWCCSEYHEBTJ-UHFFFAOYSA-N
XLogP7.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate?
The IUPAC name of methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate (CID 163656289) is methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate.
What is the SMILES notation for methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate?
The canonical SMILES for methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate is COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)N(C)Cc1c(C)cccc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate?
The InChIKey is IQMWCCSEYHEBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N2O2/c1-17-6-4-7-21(29)20(17)16-33(2)26(28(34)35-3)15-18-10-12-24-19(14-18)11-13-25(32-24)27-22(30)8-5-9-23(27)31/h4-14,26H,15-16H2,1-3H3.
What are the key properties of methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate?
methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate has a molecular weight of 527.88 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate is sourced from PubChem (CID 163656289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).