ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate

C15H13N3O4 — CID 135705322

IUPACethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2nc3ccc(OC)cc3cc2c(=O)[nH]1
InChIInChI=1S/C15H13N3O4/c1-3-22-15(20)13-17-12-10(14(19)18-13)7-8-6-9(21-2)4-5-11(8)16-12/h4-7H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyBPOAVBRARPRISJ-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.66
Rot. Bonds3

About ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate

ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate (PubChem CID 135705322) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
PubChem CID135705322
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Nameethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2nc3ccc(OC)cc3cc2c(=O)[nH]1
InChIInChI=1S/C15H13N3O4/c1-3-22-15(20)13-17-12-10(14(19)18-13)7-8-6-9(21-2)4-5-11(8)16-12/h4-7H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyBPOAVBRARPRISJ-UHFFFAOYSA-N
XLogP1.66
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate (CID 135705322) is ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate is CCOC(=O)c1nc2nc3ccc(OC)cc3cc2c(=O)[nH]1.
What is the InChIKey of ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
The InChIKey is BPOAVBRARPRISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-3-22-15(20)13-17-12-10(14(19)18-13)7-8-6-9(21-2)4-5-11(8)16-12/h4-7H,3H2,1-2H3,(H,16,17,18,19).
What are the key properties of ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate is sourced from PubChem (CID 135705322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).