3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid

C23H28N4O6 — CID 140555523

IUPAC3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C(=O)O)C4)c3n2)cc(OC)c1OC
InChIInChI=1S/C23H28N4O6/c1-23(6-5-7-27(12-23)22(29)30)20(28)14-10-24-21-18(14)26-15(11-25-21)13-8-16(31-2)19(33-4)17(9-13)32-3/h8-11,20,28H,5-7,12H2,1-4H3,(H,24,25)(H,29,30)
InChIKeyQIXQZJWMBCLEST-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.46
Rot. Bonds6

About 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid

3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid (PubChem CID 140555523) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid
PubChem CID140555523
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C(=O)O)C4)c3n2)cc(OC)c1OC
InChIInChI=1S/C23H28N4O6/c1-23(6-5-7-27(12-23)22(29)30)20(28)14-10-24-21-18(14)26-15(11-25-21)13-8-16(31-2)19(33-4)17(9-13)32-3/h8-11,20,28H,5-7,12H2,1-4H3,(H,24,25)(H,29,30)
InChIKeyQIXQZJWMBCLEST-UHFFFAOYSA-N
XLogP3.46
TPSA130.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1-methylcyclohexyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol
CID 59540707
3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidine-1-carboxylic acid
CID 140555515
1-[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone
CID 59540833
[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174623806
(3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile
CID 158782567
3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 68636684
2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile
CID 59540751
[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate
CID 67371127
tert-butyl 3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidine-1-carboxylate
CID 67345923
2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 59541022
7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine;methane;N-methoxy-N,1-dimethylcyclopropane-1-carboxamide;(1-methylcyclopropyl)-[5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]methanone;(1-methylcyclopropyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
CID 159987125
tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate
CID 67374113

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid (CID 140555523) is 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid is COc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C(=O)O)C4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid?
The InChIKey is QIXQZJWMBCLEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-23(6-5-7-27(12-23)22(29)30)20(28)14-10-24-21-18(14)26-15(11-25-21)13-8-16(31-2)19(33-4)17(9-13)32-3/h8-11,20,28H,5-7,12H2,1-4H3,(H,24,25)(H,29,30).
What are the key properties of 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid?
3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 140555523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).