[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate

C25H29N3O5 — CID 24651951

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)c(OC)c1
InChIInChI=1S/C25H29N3O5/c1-15(2)28-25-20(14-26-28)16(3)19(17(4)27-25)9-12-24(30)33-21-10-7-18(13-22(21)31-5)8-11-23(29)32-6/h7-8,10-11,13-15H,9,12H2,1-6H3/b11-8+
InChIKeySDYLWKAATLZZPC-DHZHZOJOSA-N
MW451.52 g/mol
LogP4.36
Rot. Bonds8

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate (PubChem CID 24651951) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate
PubChem CID24651951
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)c(OC)c1
InChIInChI=1S/C25H29N3O5/c1-15(2)28-25-20(14-26-28)16(3)19(17(4)27-25)9-12-24(30)33-21-10-7-18(13-22(21)31-5)8-11-23(29)32-6/h7-8,10-11,13-15H,9,12H2,1-6H3/b11-8+
InChIKeySDYLWKAATLZZPC-DHZHZOJOSA-N
XLogP4.36
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate
CID 24529993
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55530493
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[(2-methylcyclopropanecarbonyl)amino]propanoate
CID 55670786
(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 26956071
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 36835094
2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
CID 16776065
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 17478438
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(4-methoxyphenoxy)propanoate
CID 46530364
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
methyl (E)-3-[3-methoxy-4-(2-naphthalen-2-ylacetyl)oxyphenyl]prop-2-enoate
CID 36832775

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate (CID 24651951) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate is COC(=O)/C=C/c1ccc(OC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate?
The InChIKey is SDYLWKAATLZZPC-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-15(2)28-25-20(14-26-28)16(3)19(17(4)27-25)9-12-24(30)33-21-10-7-18(13-22(21)31-5)8-11-23(29)32-6/h7-8,10-11,13-15H,9,12H2,1-6H3/b11-8+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate has a molecular weight of 451.52 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate is sourced from PubChem (CID 24651951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).