bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate

C34H30F6N6O15 — CID 137195897

IUPACbis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate
SMILESCCOC(=O)c1nc2nc3cc(OC)c(O)cc3cc2c(=O)[nH]1.CCOC(=O)c1nc2nc3cc(OC)c(O)cc3cc2c(=O)[nH]1.O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C15H13N3O5.2C2HF3O2.H2O/c2*1-3-23-15(21)13-17-12-8(14(20)18-13)4-7-5-10(19)11(22-2)6-9(7)16-12;2*3-2(4,5)1(6)7;/h2*4-6,19H,3H2,1-2H3,(H,16,17,18,20);2*(H,6,7);1H2
InChIKeyQQLCKHJHVIOQMB-UHFFFAOYSA-N
MW876.63 g/mol
LogP3.17
Rot. Bonds6

About bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate

bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate (PubChem CID 137195897) has the molecular formula C34H30F6N6O15 and a molecular weight of 876.63 g/mol. Its IUPAC name is bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate.

Molecular Properties

Compound Namebis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate
PubChem CID137195897
Molecular FormulaC34H30F6N6O15
Molecular Weight876.63 g/mol
Exact Mass876.17
IUPAC Namebis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate
SMILESCCOC(=O)c1nc2nc3cc(OC)c(O)cc3cc2c(=O)[nH]1.CCOC(=O)c1nc2nc3cc(OC)c(O)cc3cc2c(=O)[nH]1.O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C15H13N3O5.2C2HF3O2.H2O/c2*1-3-23-15(21)13-17-12-8(14(20)18-13)4-7-5-10(19)11(22-2)6-9(7)16-12;2*3-2(4,5)1(6)7;/h2*4-6,19H,3H2,1-2H3,(H,16,17,18,20);2*(H,6,7);1H2
InChIKeyQQLCKHJHVIOQMB-UHFFFAOYSA-N
XLogP3.17
TPSA334.90 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.63
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 137219981
ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
CID 135765023
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667
6,7-dimethoxy-2-methyl-3H-quinazolin-4-one;6-hydroxy-7-methoxy-2-methyl-3H-quinazolin-4-one;methane
CID 158479470
ethyl 2-(2-methoxy-5-methylphenyl)-4-oxo-3H-quinazoline-6-carboxylate
CID 135964784
ethyl 5-methoxy-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 69225135
ethyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663138
ethyl 3-bromo-6,7-dimethoxyquinoxaline-2-carboxylate
CID 133060108
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134662339
ethyl 4-chloro-6,7-dimethoxycinnoline-3-carboxylate
CID 67083777
ethyl 4-oxo-6-phenyl-3H-thieno[3,2-d]pyrimidine-2-carboxylate
CID 135518168
ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 164869396

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate?
The IUPAC name of bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate (CID 137195897) is bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate.
What is the SMILES notation for bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate?
The canonical SMILES for bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate is CCOC(=O)c1nc2nc3cc(OC)c(O)cc3cc2c(=O)[nH]1.CCOC(=O)c1nc2nc3cc(OC)c(O)cc3cc2c(=O)[nH]1.O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate?
The InChIKey is QQLCKHJHVIOQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13N3O5.2C2HF3O2.H2O/c2*1-3-23-15(21)13-17-12-8(14(20)18-13)4-7-5-10(19)11(22-2)6-9(7)16-12;2*3-2(4,5)1(6)7;/h2*4-6,19H,3H2,1-2H3,(H,16,17,18,20);2*(H,6,7);1H2.
What are the key properties of bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate?
bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate has a molecular weight of 876.63 g/mol, XLogP of 3.17, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate is sourced from PubChem (CID 137195897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).