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

C18H16IN3O4 — CID 169207047

IUPACmethyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(I)cc2n(-c2ccc(C(C)O)nc2)c1=O
InChIInChI=1S/C18H16IN3O4/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
InChIKeyOKIGIFVFGOJNCH-UHFFFAOYSA-N
MW465.25 g/mol
LogP2.41
Rot. Bonds3

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

methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate (PubChem CID 169207047) has the molecular formula C18H16IN3O4 and a molecular weight of 465.25 g/mol. Its IUPAC name is methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate
PubChem CID169207047
Molecular FormulaC18H16IN3O4
Molecular Weight465.25 g/mol
Exact Mass465.02
IUPAC Namemethyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(I)cc2n(-c2ccc(C(C)O)nc2)c1=O
InChIInChI=1S/C18H16IN3O4/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
InChIKeyOKIGIFVFGOJNCH-UHFFFAOYSA-N
XLogP2.41
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate
CID 169207167
methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate
CID 176819903
methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate
CID 169207180
methyl 4-amino-7-bromo-2-oxo-1-quinoxalin-6-ylquinoline-3-carboxylate
CID 169207373
methyl 4-amino-7-iodo-2-oxo-1-(1-phenylethyl)quinoline-3-carboxylate
CID 169207004
methyl 4-amino-7-ethenyl-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207377
methyl 4-amino-7-chloro-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207153
methyl 4-amino-7-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207083
4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
CID 169207280
methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314
dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate
CID 176819891
methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 169207298

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate (CID 169207047) is methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(I)cc2n(-c2ccc(C(C)O)nc2)c1=O.
What is the InChIKey of methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate?
The InChIKey is OKIGIFVFGOJNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O4/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-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate?
methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate has a molecular weight of 465.25 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 169207047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).