benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate

C19H21N3O3 — CID 137028869

IUPACbenzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate
SMILESCc1[nH]nc2c1C1(CCC(C(=O)OCc3ccccc3)C1)CC(=O)N2
InChIInChI=1S/C19H21N3O3/c1-12-16-17(22-21-12)20-15(23)10-19(16)8-7-14(9-19)18(24)25-11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H2,20,21,22,23)
InChIKeyUCLFFLIGAZCRNG-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.84
Rot. Bonds3

About benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate

benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate (PubChem CID 137028869) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate
PubChem CID137028869
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namebenzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate
SMILESCc1[nH]nc2c1C1(CCC(C(=O)OCc3ccccc3)C1)CC(=O)N2
InChIInChI=1S/C19H21N3O3/c1-12-16-17(22-21-12)20-15(23)10-19(16)8-7-14(9-19)18(24)25-11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H2,20,21,22,23)
InChIKeyUCLFFLIGAZCRNG-UHFFFAOYSA-N
XLogP2.84
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 178071153
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CID 175911999
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl piperidine-4-carboxylate;ethanol
CID 158740080
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CID 70113338
benzyl 4-methoxycyclohexane-1-carboxylate
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benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 71029556
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate?
The IUPAC name of benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate (CID 137028869) is benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate.
What is the SMILES notation for benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate?
The canonical SMILES for benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate is Cc1[nH]nc2c1C1(CCC(C(=O)OCc3ccccc3)C1)CC(=O)N2.
What is the InChIKey of benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate?
The InChIKey is UCLFFLIGAZCRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-16-17(22-21-12)20-15(23)10-19(16)8-7-14(9-19)18(24)25-11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H2,20,21,22,23).
What are the key properties of benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate?
benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-6-oxospiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-cyclopentane]-1'-carboxylate is sourced from PubChem (CID 137028869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).