[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate

C20H16Cl3N3O4 — CID 16544227

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
SMILESCc1ccc2c(Cl)cc(Cl)c(OCC(=O)OC(C)C(=O)Nc3ccc(Cl)cn3)c2n1
InChIInChI=1S/C20H16Cl3N3O4/c1-10-3-5-13-14(22)7-15(23)19(18(13)25-10)29-9-17(27)30-11(2)20(28)26-16-6-4-12(21)8-24-16/h3-8,11H,9H2,1-2H3,(H,24,26,28)
InChIKeyLNBBRXMWOHUPES-UHFFFAOYSA-N
MW468.72 g/mol
LogP4.85
Rot. Bonds6

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate (PubChem CID 16544227) has the molecular formula C20H16Cl3N3O4 and a molecular weight of 468.72 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
PubChem CID16544227
Molecular FormulaC20H16Cl3N3O4
Molecular Weight468.72 g/mol
Exact Mass467.02
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
SMILESCc1ccc2c(Cl)cc(Cl)c(OCC(=O)OC(C)C(=O)Nc3ccc(Cl)cn3)c2n1
InChIInChI=1S/C20H16Cl3N3O4/c1-10-3-5-13-14(22)7-15(23)19(18(13)25-10)29-9-17(27)30-11(2)20(28)26-16-6-4-12(21)8-24-16/h3-8,11H,9H2,1-2H3,(H,24,26,28)
InChIKeyLNBBRXMWOHUPES-UHFFFAOYSA-N
XLogP4.85
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.72
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate (CID 16544227) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate is Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OC(C)C(=O)Nc3ccc(Cl)cn3)c2n1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
The InChIKey is LNBBRXMWOHUPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O4/c1-10-3-5-13-14(22)7-15(23)19(18(13)25-10)29-9-17(27)30-11(2)20(28)26-16-6-4-12(21)8-24-16/h3-8,11H,9H2,1-2H3,(H,24,26,28).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate has a molecular weight of 468.72 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate is sourced from PubChem (CID 16544227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).