methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate

C18H16BrN3O4 — CID 169207167

IUPACmethyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(C(C)O)nc2)c1=O
InChIInChI=1S/C18H16BrN3O4/c1-9(23)13-6-4-11(8-21-13)22-14-7-10(19)3-5-12(14)16(20)15(17(22)24)18(25)26-2/h3-9,23H,20H2,1-2H3
InChIKeyOKPGGXAKJXZYBJ-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.57
Rot. Bonds3

About methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate

methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate (PubChem CID 169207167) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate
PubChem CID169207167
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Namemethyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(C(C)O)nc2)c1=O
InChIInChI=1S/C18H16BrN3O4/c1-9(23)13-6-4-11(8-21-13)22-14-7-10(19)3-5-12(14)16(20)15(17(22)24)18(25)26-2/h3-9,23H,20H2,1-2H3
InChIKeyOKPGGXAKJXZYBJ-UHFFFAOYSA-N
XLogP2.57
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate (CID 169207167) is methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(C(C)O)nc2)c1=O.
What is the InChIKey of methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate?
The InChIKey is OKPGGXAKJXZYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-9(23)13-6-4-11(8-21-13)22-14-7-10(19)3-5-12(14)16(20)15(17(22)24)18(25)26-2/h3-9,23H,20H2,1-2H3.
What are the key properties of methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate?
methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate has a molecular weight of 418.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 169207167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).