6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid

C23H31N5O5 — CID 146361413

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCOc1ncccc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(C(=O)O)n1
InChIInChI=1S/C23H31N5O5/c1-6-15-14-27(22(31)33-23(3,4)5)11-12-28(15)19-18(21(29)30)26-17(13-25-19)16-9-8-10-24-20(16)32-7-2/h8-10,13,15H,6-7,11-12,14H2,1-5H3,(H,29,30)/t15-/m1/s1
InChIKeyPYFIAXHKUOCJDP-OAHLLOKOSA-N
MW457.53 g/mol
LogP3.47
Rot. Bonds6

About 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 146361413) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID146361413
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCOc1ncccc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(C(=O)O)n1
InChIInChI=1S/C23H31N5O5/c1-6-15-14-27(22(31)33-23(3,4)5)11-12-28(15)19-18(21(29)30)26-17(13-25-19)16-9-8-10-24-20(16)32-7-2/h8-10,13,15H,6-7,11-12,14H2,1-5H3,(H,29,30)/t15-/m1/s1
InChIKeyPYFIAXHKUOCJDP-OAHLLOKOSA-N
XLogP3.47
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 156736196
3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide
CID 146361509
[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151346584
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-N-[(1-methylazetidin-3-yl)methyl]pyridine-2-carboxamide
CID 146361251
(1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151302137
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361242
tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate
CID 140731421
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide
CID 146361406
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methyl-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
CID 146361240
1-O-tert-butyl 4-O-methyl 4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-1,4-dicarboxylate
CID 156502333
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680
tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate
CID 170576656

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid (CID 146361413) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid is CCOc1ncccc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(C(=O)O)n1.
What is the InChIKey of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is PYFIAXHKUOCJDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-6-15-14-27(22(31)33-23(3,4)5)11-12-28(15)19-18(21(29)30)26-17(13-25-19)16-9-8-10-24-20(16)32-7-2/h8-10,13,15H,6-7,11-12,14H2,1-5H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 146361413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).