3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid

C25H27FN4O6 — CID 91107332

IUPAC3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nc(-c3cc(F)ccc3O)cn(C3CCCN(C(=O)O)C3)c2=O)c(OC)c1
InChIInChI=1S/C25H27FN4O6/c1-35-18-7-5-15(22(11-18)36-2)12-27-23-24(32)30(17-4-3-9-29(13-17)25(33)34)14-20(28-23)19-10-16(26)6-8-21(19)31/h5-8,10-11,14,17,31H,3-4,9,12-13H2,1-2H3,(H,27,28)(H,33,34)
InChIKeySNMOETRQEUMZAL-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.70
Rot. Bonds7

About 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid

3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid (PubChem CID 91107332) has the molecular formula C25H27FN4O6 and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
PubChem CID91107332
Molecular FormulaC25H27FN4O6
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nc(-c3cc(F)ccc3O)cn(C3CCCN(C(=O)O)C3)c2=O)c(OC)c1
InChIInChI=1S/C25H27FN4O6/c1-35-18-7-5-15(22(11-18)36-2)12-27-23-24(32)30(17-4-3-9-29(13-17)25(33)34)14-20(28-23)19-10-16(26)6-8-21(19)31/h5-8,10-11,14,17,31H,3-4,9,12-13H2,1-2H3,(H,27,28)(H,33,34)
InChIKeySNMOETRQEUMZAL-UHFFFAOYSA-N
XLogP3.70
TPSA126.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4fluorobenzyl)-2-(2,6-dimethoxyphenyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54680621
Benzyl 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-phenylmethoxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylate
CID 58973296
3-[(2,4-Dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 58973302
benzyl 3-[3-[(2,4-dimethoxybenzyl)amino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1(2H)-yl]piperidine-1-carboxylate
CID 69338152
4-[5-(3,5-Dichloro-1-methylcyclohexa-2,4-dien-1-yl)-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 123269241
2-(2,6-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136471260
4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 144970649
3-Amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid
CID 159145603
1-[2-[(4-Methoxyphenyl)methylamino]ethyl]-6-methyl-3-(2-piperidin-2-ylethylamino)pyrazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 160249127
6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]-4-methyl-1,2,4-triazin-5-one
CID 166125177
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-4-methyl-1,2,4-triazin-5-one
CID 166125232
3-[4-(difluoromethoxy)-2-methoxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one
CID 166125259

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid (CID 91107332) is 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid is COc1ccc(CNc2nc(-c3cc(F)ccc3O)cn(C3CCCN(C(=O)O)C3)c2=O)c(OC)c1.
What is the InChIKey of 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is SNMOETRQEUMZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O6/c1-35-18-7-5-15(22(11-18)36-2)12-27-23-24(32)30(17-4-3-9-29(13-17)25(33)34)14-20(28-23)19-10-16(26)6-8-21(19)31/h5-8,10-11,14,17,31H,3-4,9,12-13H2,1-2H3,(H,27,28)(H,33,34).
What are the key properties of 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid?
3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 498.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91107332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).