(3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate

C21H20N2O3 — CID 2401604

IUPAC(3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C21H20N2O3/c1-21(2,3)19(24)13-26-20(25)16-11-18(14-7-6-10-22-12-14)23-17-9-5-4-8-15(16)17/h4-12H,13H2,1-3H3
InChIKeyDGWVBWIKWXEZDQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.07
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate

(3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate (PubChem CID 2401604) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate
PubChem CID2401604
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C21H20N2O3/c1-21(2,3)19(24)13-26-20(25)16-11-18(14-7-6-10-22-12-14)23-17-9-5-4-8-15(16)17/h4-12H,13H2,1-3H3
InChIKeyDGWVBWIKWXEZDQ-UHFFFAOYSA-N
XLogP4.07
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 27904076
(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 27904074
N-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 53007972
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
(3,3-dimethyl-2-oxobutyl) 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 3724992
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 98797330
(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 124716932
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 30339118
2-chloroprop-2-enyl 2-phenylquinoline-4-carboxylate
CID 16569364
N-(2-hydroxy-2,3-dimethylbutyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 111483666
(3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 124764433
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 2435948

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate (CID 2401604) is (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate is CC(C)(C)C(=O)COC(=O)c1cc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate?
The InChIKey is DGWVBWIKWXEZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-21(2,3)19(24)13-26-20(25)16-11-18(14-7-6-10-22-12-14)23-17-9-5-4-8-15(16)17/h4-12H,13H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate?
(3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate is sourced from PubChem (CID 2401604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).