methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate

C17H14BrN3O3 — CID 169206986

IUPACmethyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2cccnc2C)c1=O
InChIInChI=1S/C17H14BrN3O3/c1-9-12(4-3-7-20-9)21-13-8-10(18)5-6-11(13)15(19)14(16(21)22)17(23)24-2/h3-8H,19H2,1-2H3
InChIKeyKPRNKQNHLPZCJM-UHFFFAOYSA-N
MW388.22 g/mol
LogP2.83
Rot. Bonds2

About methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate

methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate (PubChem CID 169206986) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate
PubChem CID169206986
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Namemethyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2cccnc2C)c1=O
InChIInChI=1S/C17H14BrN3O3/c1-9-12(4-3-7-20-9)21-13-8-10(18)5-6-11(13)15(19)14(16(21)22)17(23)24-2/h3-8H,19H2,1-2H3
InChIKeyKPRNKQNHLPZCJM-UHFFFAOYSA-N
XLogP2.83
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate (CID 169206986) is methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(Br)cc2n(-c2cccnc2C)c1=O.
What is the InChIKey of methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate?
The InChIKey is KPRNKQNHLPZCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-9-12(4-3-7-20-9)21-13-8-10(18)5-6-11(13)15(19)14(16(21)22)17(23)24-2/h3-8H,19H2,1-2H3.
What are the key properties of methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate?
methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate has a molecular weight of 388.22 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 169206986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).