2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate

C20H25NO10 — CID 162136184

IUPAC2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
SMILESCOC(=O)C12CCN(C)C(Cc3ccc(OC)cc31)C2=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H19NO4.C4H6O6/c1-17-7-6-16(15(19)21-3)12-9-11(20-2)5-4-10(12)8-13(17)14(16)18;5-1(3(7)8)2(6)4(9)10/h4-5,9,13H,6-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZJHYMTPHYMEXQW-UHFFFAOYSA-N
MW439.42 g/mol
LogP-1.19
Rot. Bonds5

About 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate

2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate (PubChem CID 162136184) has the molecular formula C20H25NO10 and a molecular weight of 439.42 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
PubChem CID162136184
Molecular FormulaC20H25NO10
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
SMILESCOC(=O)C12CCN(C)C(Cc3ccc(OC)cc31)C2=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H19NO4.C4H6O6/c1-17-7-6-16(15(19)21-3)12-9-11(20-2)5-4-10(12)8-13(17)14(16)18;5-1(3(7)8)2(6)4(9)10/h4-5,9,13H,6-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZJHYMTPHYMEXQW-UHFFFAOYSA-N
XLogP-1.19
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9R,13E)-4-methoxy-13-(methoxymethylidene)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 118507305
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907
(13E)-4-methoxy-1,10-dimethyl-13-propylidene-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90153444
4-methoxy-10,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-ol
CID 90123000
5-methoxy-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylic acid
CID 105359776
(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
(12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate
CID 123510307
(1R,10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134450516
4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene]
CID 614768
(10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 134454497
(1S,10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 134450522
methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 134986725

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate (CID 162136184) is 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate is COC(=O)C12CCN(C)C(Cc3ccc(OC)cc31)C2=O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
The InChIKey is ZJHYMTPHYMEXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4.C4H6O6/c1-17-7-6-16(15(19)21-3)12-9-11(20-2)5-4-10(12)8-13(17)14(16)18;5-1(3(7)8)2(6)4(9)10/h4-5,9,13H,6-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate has a molecular weight of 439.42 g/mol, XLogP of -1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;methyl 4-methoxy-10-methyl-13-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate is sourced from PubChem (CID 162136184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).