methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate

C24H25N3O3 — CID 146239214

IUPACmethyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESC=C/C(=C\C=C/C)Oc1ccc(Cn2nc(C)c3c(C(=O)OC)cc(C)nc32)cc1
InChIInChI=1S/C24H25N3O3/c1-6-8-9-19(7-2)30-20-12-10-18(11-13-20)15-27-23-22(17(4)26-27)21(24(28)29-5)14-16(3)25-23/h6-14H,2,15H2,1,3-5H3/b8-6-,19-9+
InChIKeyFJVMYIZLOJIKEM-WOBUGMMBSA-N
MW403.48 g/mol
LogP4.91
Rot. Bonds7

About methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate

methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 146239214) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID146239214
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namemethyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESC=C/C(=C\C=C/C)Oc1ccc(Cn2nc(C)c3c(C(=O)OC)cc(C)nc32)cc1
InChIInChI=1S/C24H25N3O3/c1-6-8-9-19(7-2)30-20-12-10-18(11-13-20)15-27-23-22(17(4)26-27)21(24(28)29-5)14-16(3)25-23/h6-14H,2,15H2,1,3-5H3/b8-6-,19-9+
InChIKeyFJVMYIZLOJIKEM-WOBUGMMBSA-N
XLogP4.91
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 146239214) is methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate is C=C/C(=C\C=C/C)Oc1ccc(Cn2nc(C)c3c(C(=O)OC)cc(C)nc32)cc1.
What is the InChIKey of methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is FJVMYIZLOJIKEM-WOBUGMMBSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-6-8-9-19(7-2)30-20-12-10-18(11-13-20)15-27-23-22(17(4)26-27)21(24(28)29-5)14-16(3)25-23/h6-14H,2,15H2,1,3-5H3/b8-6-,19-9+.
What are the key properties of methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 146239214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).