3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid

C32H34N4O6 — CID 90909186

IUPAC3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nc(-c3ccccc3OCc3ccccc3)cn(C3CCCN(C(=O)O)C3)c2=O)c(OC)c1
InChIInChI=1S/C32H34N4O6/c1-40-25-15-14-23(29(17-25)41-2)18-33-30-31(37)36(24-11-8-16-35(19-24)32(38)39)20-27(34-30)26-12-6-7-13-28(26)42-21-22-9-4-3-5-10-22/h3-7,9-10,12-15,17,20,24H,8,11,16,18-19,21H2,1-2H3,(H,33,34)(H,38,39)
InChIKeyLQSHQVQUWQYWME-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.43
Rot. Bonds10

About 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid

3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid (PubChem CID 90909186) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid
PubChem CID90909186
Molecular FormulaC32H34N4O6
Molecular Weight570.65 g/mol
Exact Mass570.25
IUPAC Name3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nc(-c3ccccc3OCc3ccccc3)cn(C3CCCN(C(=O)O)C3)c2=O)c(OC)c1
InChIInChI=1S/C32H34N4O6/c1-40-25-15-14-23(29(17-25)41-2)18-33-30-31(37)36(24-11-8-16-35(19-24)32(38)39)20-27(34-30)26-12-6-7-13-28(26)42-21-22-9-4-3-5-10-22/h3-7,9-10,12-15,17,20,24H,8,11,16,18-19,21H2,1-2H3,(H,33,34)(H,38,39)
InChIKeyLQSHQVQUWQYWME-UHFFFAOYSA-N
XLogP5.43
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(4-Methoxy-2-propan-2-yloxyphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 56663352
2-(4-Acetylpiperazin-1-yl)-1-[2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 56670215
2-(Diethylamino)-1-[2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone
CID 56683710
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
Caylin-2
CID 72663472
3-[3-[(2,4-Dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
CID 91107332
4-[(4R,5S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 124648173
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
2-(4-Methoxy-2-propan-2-yloxyphenyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-diazabicyclo[2.1.0]pent-2-ene;3-oxopiperazine-1-carboxylic acid
CID 175365528
4-[(4S,5R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 60148571

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid (CID 90909186) is 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid is COc1ccc(CNc2nc(-c3ccccc3OCc3ccccc3)cn(C3CCCN(C(=O)O)C3)c2=O)c(OC)c1.
What is the InChIKey of 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is LQSHQVQUWQYWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-40-25-15-14-23(29(17-25)41-2)18-33-30-31(37)36(24-11-8-16-35(19-24)32(38)39)20-27(34-30)26-12-6-7-13-28(26)42-21-22-9-4-3-5-10-22/h3-7,9-10,12-15,17,20,24H,8,11,16,18-19,21H2,1-2H3,(H,33,34)(H,38,39).
What are the key properties of 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid?
3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 570.65 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90909186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).