3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate

C23H22N4O4 — CID 166205052

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1cnc2c(cnn2C2CCCC2)c1
InChIInChI=1S/C23H22N4O4/c28-21-18-8-3-4-9-19(18)22(29)26(21)10-5-11-31-23(30)16-12-15-14-25-27(20(15)24-13-16)17-6-1-2-7-17/h3-4,8-9,12-14,17H,1-2,5-7,10-11H2
InChIKeyJSTDLASDZKIWPN-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.39
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate

3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 166205052) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID166205052
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1cnc2c(cnn2C2CCCC2)c1
InChIInChI=1S/C23H22N4O4/c28-21-18-8-3-4-9-19(18)22(29)26(21)10-5-11-31-23(30)16-12-15-14-25-27(20(15)24-13-16)17-6-1-2-7-17/h3-4,8-9,12-14,17H,1-2,5-7,10-11H2
InChIKeyJSTDLASDZKIWPN-UHFFFAOYSA-N
XLogP3.39
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate
CID 110495090
4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
CID 16575863
3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate
CID 110495047
4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate
CID 46535308
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-[4-(cyclopentylamino)butyl]isoindole-1,3-dione
CID 119156682
6-(1,3-dioxoisoindol-2-yl)hexyl (2S)-oxolane-2-carboxylate
CID 166190465

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 166205052) is 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate is O=C(OCCCN1C(=O)c2ccccc2C1=O)c1cnc2c(cnn2C2CCCC2)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is JSTDLASDZKIWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-21-18-8-3-4-9-19(18)22(29)26(21)10-5-11-31-23(30)16-12-15-14-25-27(20(15)24-13-16)17-6-1-2-7-17/h3-4,8-9,12-14,17H,1-2,5-7,10-11H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate?
3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 166205052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).