[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

C25H28N2O4 — CID 2094222

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C25H28N2O4/c1-16(2)27(17(3)4)24(28)15-31-25(29)21-14-23(18-10-12-19(30-5)13-11-18)26-22-9-7-6-8-20(21)22/h6-14,16-17H,15H2,1-5H3
InChIKeyBZLIRTVSSZZWBW-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.71
Rot. Bonds7

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 2094222) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID2094222
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C25H28N2O4/c1-16(2)27(17(3)4)24(28)15-31-25(29)21-14-23(18-10-12-19(30-5)13-11-18)26-22-9-7-6-8-20(21)22/h6-14,16-17H,15H2,1-5H3
InChIKeyBZLIRTVSSZZWBW-UHFFFAOYSA-N
XLogP4.71
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 2094222) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)c3ccccc3n2)cc1.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is BZLIRTVSSZZWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16(2)27(17(3)4)24(28)15-31-25(29)21-14-23(18-10-12-19(30-5)13-11-18)26-22-9-7-6-8-20(21)22/h6-14,16-17H,15H2,1-5H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2094222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).