methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate

C21H20N6O3 — CID 138524624

IUPACmethyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2c(Nc3cccc(-c4nncn4C(C)C)n3)cccc2[nH]1
InChIInChI=1S/C21H20N6O3/c1-12(2)27-11-22-26-20(27)15-8-5-9-18(25-15)24-14-7-4-6-13-19(14)17(28)10-16(23-13)21(29)30-3/h4-12H,1-3H3,(H,23,28)(H,24,25)
InChIKeyGCEAKWAFOGQALG-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate

methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate (PubChem CID 138524624) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate
PubChem CID138524624
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Namemethyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2c(Nc3cccc(-c4nncn4C(C)C)n3)cccc2[nH]1
InChIInChI=1S/C21H20N6O3/c1-12(2)27-11-22-26-20(27)15-8-5-9-18(25-15)24-14-7-4-6-13-19(14)17(28)10-16(23-13)21(29)30-3/h4-12H,1-3H3,(H,23,28)(H,24,25)
InChIKeyGCEAKWAFOGQALG-UHFFFAOYSA-N
XLogP3.29
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinolin-4-one
CID 138524794
2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
CID 138524585
2-(4-methylpiperazine-1-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
CID 138524659
2-(morpholine-4-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
CID 138524584
2-(3-aminopyrrolidine-1-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
CID 138524656
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
CID 138524565
methyl 5-[[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]amino]-4-oxo-1H-quinoline-2-carboxylate
CID 138533364
2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-pyridine-3-carboxamide
CID 153384507
3-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indole-2-carboxamide
CID 155671011
5-amino-3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-1-carboxamide
CID 151285009
N-[2-[3-oxo-4-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-isoindol-2-yl]ethyl]acetamide
CID 138524558
6-fluoro-1-methyl-2-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide
CID 154991692

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate (CID 138524624) is methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate is COC(=O)c1cc(=O)c2c(Nc3cccc(-c4nncn4C(C)C)n3)cccc2[nH]1.
What is the InChIKey of methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate?
The InChIKey is GCEAKWAFOGQALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-12(2)27-11-22-26-20(27)15-8-5-9-18(25-15)24-14-7-4-6-13-19(14)17(28)10-16(23-13)21(29)30-3/h4-12H,1-3H3,(H,23,28)(H,24,25).
What are the key properties of methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate?
methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-1H-quinoline-2-carboxylate is sourced from PubChem (CID 138524624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).