ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate

C16H15N3O5 — CID 135445830

IUPACethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2nc3cc(OC)c(OC)cc3cc2c(=O)[nH]1
InChIInChI=1S/C16H15N3O5/c1-4-24-16(21)14-18-13-9(15(20)19-14)5-8-6-11(22-2)12(23-3)7-10(8)17-13/h5-7H,4H2,1-3H3,(H,17,18,19,20)
InChIKeyKIDJDJMACBOHKQ-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.67
Rot. Bonds4

About ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate

ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate (PubChem CID 135445830) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
PubChem CID135445830
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Nameethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2nc3cc(OC)c(OC)cc3cc2c(=O)[nH]1
InChIInChI=1S/C16H15N3O5/c1-4-24-16(21)14-18-13-9(15(20)19-14)5-8-6-11(22-2)12(23-3)7-10(8)17-13/h5-7H,4H2,1-3H3,(H,17,18,19,20)
InChIKeyKIDJDJMACBOHKQ-UHFFFAOYSA-N
XLogP1.67
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
The IUPAC name of ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate (CID 135445830) is ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate is CCOC(=O)c1nc2nc3cc(OC)c(OC)cc3cc2c(=O)[nH]1.
What is the InChIKey of ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
The InChIKey is KIDJDJMACBOHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-4-24-16(21)14-18-13-9(15(20)19-14)5-8-6-11(22-2)12(23-3)7-10(8)17-13/h5-7H,4H2,1-3H3,(H,17,18,19,20).
What are the key properties of ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate is sourced from PubChem (CID 135445830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).