5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid

C15H18BrNO6 — CID 142563819

IUPAC5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
SMILESCCOC(=O)c1c(Br)c(=O)c(C(=O)O)cn1CC1CCOCC1
InChIInChI=1S/C15H18BrNO6/c1-2-23-15(21)12-11(16)13(18)10(14(19)20)8-17(12)7-9-3-5-22-6-4-9/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyKPNWZQGRIVUQPN-UHFFFAOYSA-N
MW388.21 g/mol
LogP1.91
Rot. Bonds5

About 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid

5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid (PubChem CID 142563819) has the molecular formula C15H18BrNO6 and a molecular weight of 388.21 g/mol. Its IUPAC name is 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
PubChem CID142563819
Molecular FormulaC15H18BrNO6
Molecular Weight388.21 g/mol
Exact Mass387.03
IUPAC Name5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
SMILESCCOC(=O)c1c(Br)c(=O)c(C(=O)O)cn1CC1CCOCC1
InChIInChI=1S/C15H18BrNO6/c1-2-23-15(21)12-11(16)13(18)10(14(19)20)8-17(12)7-9-3-5-22-6-4-9/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyKPNWZQGRIVUQPN-UHFFFAOYSA-N
XLogP1.91
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate
CID 130359984
ethyl 5-(3,5-difluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylate
CID 135198344
ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate
CID 139336864
3-amino-5-bromo-1-(oxan-4-ylmethyl)pyridin-4-one
CID 103961906
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
CID 67227127
ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
CID 87918848
5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
CID 129135031
methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate
CID 139329629
1-(cyclopropylmethyl)-6,8-dimethyl-4-oxoquinoline-3-carboxylic acid
CID 82247569
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
1-(cyclopropylmethyl)-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 82250070

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid (CID 142563819) is 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid is CCOC(=O)c1c(Br)c(=O)c(C(=O)O)cn1CC1CCOCC1.
What is the InChIKey of 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid?
The InChIKey is KPNWZQGRIVUQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO6/c1-2-23-15(21)12-11(16)13(18)10(14(19)20)8-17(12)7-9-3-5-22-6-4-9/h8-9H,2-7H2,1H3,(H,19,20).
What are the key properties of 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid?
5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid has a molecular weight of 388.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 142563819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).