ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate

C21H23N5O3 — CID 171148377

IUPACethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccn2)c2ccc3nccnc3c2O)CC1
InChIInChI=1S/C21H23N5O3/c1-2-29-21(28)26-13-11-25(12-14-26)19(17-5-3-4-8-22-17)15-6-7-16-18(20(15)27)24-10-9-23-16/h3-10,19,27H,2,11-14H2,1H3
InChIKeyPSHSSERUQZJSMS-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.59
Rot. Bonds4

About ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate

ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate (PubChem CID 171148377) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate
PubChem CID171148377
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Nameethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccn2)c2ccc3nccnc3c2O)CC1
InChIInChI=1S/C21H23N5O3/c1-2-29-21(28)26-13-11-25(12-14-26)19(17-5-3-4-8-22-17)15-6-7-16-18(20(15)27)24-10-9-23-16/h3-10,19,27H,2,11-14H2,1H3
InChIKeyPSHSSERUQZJSMS-UHFFFAOYSA-N
XLogP2.59
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate (CID 171148377) is ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccccn2)c2ccc3nccnc3c2O)CC1.
What is the InChIKey of ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate?
The InChIKey is PSHSSERUQZJSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-2-29-21(28)26-13-11-25(12-14-26)19(17-5-3-4-8-22-17)15-6-7-16-18(20(15)27)24-10-9-23-16/h3-10,19,27H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate?
ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171148377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).