ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate

C21H14N4O2 — CID 86054097

IUPACethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate
SMILESCCOC(=O)c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
InChIInChI=1S/C21H14N4O2/c1-2-27-21(26)12-7-8-15-16(11-12)25-20-14-6-4-10-23-18(14)17-13(19(20)24-15)5-3-9-22-17/h3-11H,2H2,1H3
InChIKeyMKNJTJYTSZQWHI-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.06
Rot. Bonds2

About ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate

ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate (PubChem CID 86054097) has the molecular formula C21H14N4O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate.

Molecular Properties

Compound Nameethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate
PubChem CID86054097
Molecular FormulaC21H14N4O2
Molecular Weight354.37 g/mol
Exact Mass354.11
IUPAC Nameethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate
SMILESCCOC(=O)c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
InChIInChI=1S/C21H14N4O2/c1-2-27-21(26)12-7-8-15-16(11-12)25-20-14-6-4-10-23-18(14)17-13(19(20)24-15)5-3-9-22-17/h3-11H,2H2,1H3
InChIKeyMKNJTJYTSZQWHI-UHFFFAOYSA-N
XLogP4.06
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-quinoxalinecarboxylate
CID 2781239
Ethyl 3-phenylquinoxaline-6-carboxylate
CID 4641052
2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
Ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate
CID 11100338
Methyl 4-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]benzoate
CID 146476157
Ethyl 5,12-dioxopyrido[3,4-b]phenazine-8-carboxylate
CID 44422253
4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
CID 73345794
Ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate
CID 73347280
Ethyl 5-pyridin-3-yl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine-9-carboxylate
CID 76336226
Ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-pyridin-4-yl-1,5-naphthyridine-3-carboxylate
CID 156021830
Ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 17757063
ethyl 1-benzyl-5-pyridin-3-yl-3,4-dihydro-2H-benzo[h][1,6]naphthyridine-9-carboxylate
CID 76314491

Frequently Asked Questions

What is the IUPAC name of ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate?
The IUPAC name of ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate (CID 86054097) is ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate.
What is the SMILES notation for ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate?
The canonical SMILES for ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate is CCOC(=O)c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.
What is the InChIKey of ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate?
The InChIKey is MKNJTJYTSZQWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2/c1-2-27-21(26)12-7-8-15-16(11-12)25-20-14-6-4-10-23-18(14)17-13(19(20)24-15)5-3-9-22-17/h3-11H,2H2,1H3.
What are the key properties of ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate?
ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate is sourced from PubChem (CID 86054097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).