[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

C22H21N3O6 — CID 16530923

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)C(=O)NC(N)=O)c3ccccc3n2)cc1OC
InChIInChI=1S/C22H21N3O6/c1-12(20(26)25-22(23)28)31-21(27)15-11-17(24-16-7-5-4-6-14(15)16)13-8-9-18(29-2)19(10-13)30-3/h4-12H,1-3H3,(H3,23,25,26,28)
InChIKeyDBBBGCWEWHTNLM-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.66
Rot. Bonds6

About [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 16530923) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
PubChem CID16530923
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)C(=O)NC(N)=O)c3ccccc3n2)cc1OC
InChIInChI=1S/C22H21N3O6/c1-12(20(26)25-22(23)28)31-21(27)15-11-17(24-16-7-5-4-6-14(15)16)13-8-9-18(29-2)19(10-13)30-3/h4-12H,1-3H3,(H3,23,25,26,28)
InChIKeyDBBBGCWEWHTNLM-UHFFFAOYSA-N
XLogP2.66
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 16522008
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968677
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2551522
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 7395361
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2347243
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 16528642
(2-benzamido-2-oxoethyl) 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968678
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8597103
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8597104

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (CID 16530923) is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OC(C)C(=O)NC(N)=O)c3ccccc3n2)cc1OC.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is DBBBGCWEWHTNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-12(20(26)25-22(23)28)31-21(27)15-11-17(24-16-7-5-4-6-14(15)16)13-8-9-18(29-2)19(10-13)30-3/h4-12H,1-3H3,(H3,23,25,26,28).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16530923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).