9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate

C37H40N2O8 — CID 160686131

IUPAC9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate
SMILESCCN1c2cc3oc(=O)c(C(=O)O)cc3cc2C(C)=CC1(C)C.CCN1c2cc3oc(=O)c(C(=O)OC)cc3cc2C(C)=CC1(C)C
InChIInChI=1S/C19H21NO4.C18H19NO4/c1-6-20-15-9-16-12(7-13(15)11(2)10-19(20,3)4)8-14(17(21)23-5)18(22)24-16;1-5-19-14-8-15-11(7-13(16(20)21)17(22)23-15)6-12(14)10(2)9-18(19,3)4/h7-10H,6H2,1-5H3;6-9H,5H2,1-4H3,(H,20,21)
InChIKeyROUBNUHTQQSPQO-UHFFFAOYSA-N
MW640.73 g/mol
LogP7.11
Rot. Bonds4

About 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate

9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate (PubChem CID 160686131) has the molecular formula C37H40N2O8 and a molecular weight of 640.73 g/mol. Its IUPAC name is 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate.

Molecular Properties

Compound Name9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate
PubChem CID160686131
Molecular FormulaC37H40N2O8
Molecular Weight640.73 g/mol
Exact Mass640.28
IUPAC Name9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate
SMILESCCN1c2cc3oc(=O)c(C(=O)O)cc3cc2C(C)=CC1(C)C.CCN1c2cc3oc(=O)c(C(=O)OC)cc3cc2C(C)=CC1(C)C
InChIInChI=1S/C19H21NO4.C18H19NO4/c1-6-20-15-9-16-12(7-13(15)11(2)10-19(20,3)4)8-14(17(21)23-5)18(22)24-16;1-5-19-14-8-15-11(7-13(16(20)21)17(22)23-15)6-12(14)10(2)9-18(19,3)4/h7-10H,6H2,1-5H3;6-9H,5H2,1-4H3,(H,20,21)
InChIKeyROUBNUHTQQSPQO-UHFFFAOYSA-N
XLogP7.11
TPSA130.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6,8,8,9-tetramethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate
CID 118986596
3-acetyl-6,8,8,9-tetramethylpyrano[3,2-g]quinolin-2-one
CID 118986597
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
methyl 7-methyl-2-oxochromene-3-carboxylate
CID 142114128
methyl 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-4-methylbenzoate
CID 50866924
dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate
CID 10055688
7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 10259154
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549
methyl 3-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoate
CID 50867799
6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
CID 102543472
methyl 2-oxo-7-pyrrolidin-1-ylchromene-3-carboxylate
CID 139267053
5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50866585

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate?
The IUPAC name of 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate (CID 160686131) is 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate.
What is the SMILES notation for 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate?
The canonical SMILES for 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate is CCN1c2cc3oc(=O)c(C(=O)O)cc3cc2C(C)=CC1(C)C.CCN1c2cc3oc(=O)c(C(=O)OC)cc3cc2C(C)=CC1(C)C.
What is the InChIKey of 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate?
The InChIKey is ROUBNUHTQQSPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.C18H19NO4/c1-6-20-15-9-16-12(7-13(15)11(2)10-19(20,3)4)8-14(17(21)23-5)18(22)24-16;1-5-19-14-8-15-11(7-13(16(20)21)17(22)23-15)6-12(14)10(2)9-18(19,3)4/h7-10H,6H2,1-5H3;6-9H,5H2,1-4H3,(H,20,21).
What are the key properties of 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate?
9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate has a molecular weight of 640.73 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate is sourced from PubChem (CID 160686131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).