methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate

C16H16BrNO5 — CID 661045

IUPACmethyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C16H16BrNO5/c1-21-13-5-4-10(6-14(13)22-2)8-18-9-11(16(20)23-3)7-12(17)15(18)19/h4-7,9H,8H2,1-3H3
InChIKeyKYPSKTLCRCBHDD-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.46
Rot. Bonds5

About methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate

methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate (PubChem CID 661045) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
PubChem CID661045
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Namemethyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C16H16BrNO5/c1-21-13-5-4-10(6-14(13)22-2)8-18-9-11(16(20)23-3)7-12(17)15(18)19/h4-7,9H,8H2,1-3H3
InChIKeyKYPSKTLCRCBHDD-UHFFFAOYSA-N
XLogP2.46
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 4825908
Methyl 2-[1-(3,4-dimethoxybenzyl)-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinyl]acetate
CID 54682925
Methyl 2-[1-(3,4-dimethoxyphenethyl)-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinyl]acetate
CID 54707837
Methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-bromo-6-oxopyridine-3-carboxylate
CID 660128
N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide
CID 665841
3-(N-((3,4-Dimethoxyphenyl)methyl)carbamoyl)prop-2-enoic acid
CID 849697
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethyl-1H-pyrrole-2,5-dione
CID 3371593
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 740863
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
N-(3,4-dimethoxybenzyl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
CID 659169
Methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 660148
methyl 1-(3,4-dimethoxybenzyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1472406

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate (CID 661045) is methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is KYPSKTLCRCBHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-21-13-5-4-10(6-14(13)22-2)8-18-9-11(16(20)23-3)7-12(17)15(18)19/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate?
methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 382.21 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 661045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).