ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate

C23H25N5O5 — CID 136700004

IUPACethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccc3nc2Nc2cccc(C(=O)OC)c2O)CC1
InChIInChI=1S/C23H25N5O5/c1-3-33-23(31)28-13-11-27(12-14-28)21-20(24-16-8-4-5-9-17(16)26-21)25-18-10-6-7-15(19(18)29)22(30)32-2/h4-10,29H,3,11-14H2,1-2H3,(H,24,25)
InChIKeyZYLDLPSSJBCGEV-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.14
Rot. Bonds5

About ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate

ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate (PubChem CID 136700004) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate
PubChem CID136700004
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Nameethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccc3nc2Nc2cccc(C(=O)OC)c2O)CC1
InChIInChI=1S/C23H25N5O5/c1-3-33-23(31)28-13-11-27(12-14-28)21-20(24-16-8-4-5-9-17(16)26-21)25-18-10-6-7-15(19(18)29)22(30)32-2/h4-10,29H,3,11-14H2,1-2H3,(H,24,25)
InChIKeyZYLDLPSSJBCGEV-UHFFFAOYSA-N
XLogP3.14
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate
CID 139123613
Methanol;methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate
CID 139123614
Methyl 3-({4-[3-(trifluoromethyl)quinoxalin-2-YL]piperazine-1-carbonyl}amino)benzoate
CID 53052228
2-(2-Methylpropoxy)-3-[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino]benzoic acid
CID 67370729
methyl 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoate
CID 87055616
5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid
CID 117800776
3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoic acid
CID 121412262
methyl 3-[[1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoate
CID 129237814
Ethyl 5-[[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]amino]-2-hydroxybenzoate
CID 135771837
Methyl 5-[[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]amino]-2-hydroxybenzoate
CID 135903235
2-Hydroxy-5-[[3-(hydroxyamino)quinoxalin-2-yl]amino]benzoic acid
CID 136634182
2-Hydroxy-5-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]amino]benzoic acid
CID 21004256

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate (CID 136700004) is ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccccc3nc2Nc2cccc(C(=O)OC)c2O)CC1.
What is the InChIKey of ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZYLDLPSSJBCGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-3-33-23(31)28-13-11-27(12-14-28)21-20(24-16-8-4-5-9-17(16)26-21)25-18-10-6-7-15(19(18)29)22(30)32-2/h4-10,29H,3,11-14H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate?
ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 136700004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).