[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C22H24N4O4 — CID 55540332

IUPAC[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(OC(=O)c1cnc2c(cnn2C(C)C)c1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C22H24N4O4/c1-13(2)26-20-15(12-24-26)10-16(11-23-20)22(28)30-14(3)21(27)25-18-8-9-29-19-7-5-4-6-17(18)19/h4-7,10-14,18H,8-9H2,1-3H3,(H,25,27)
InChIKeyXOJITOBCURAHLJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.20
Rot. Bonds5

About [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 55540332) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID55540332
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(OC(=O)c1cnc2c(cnn2C(C)C)c1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C22H24N4O4/c1-13(2)26-20-15(12-24-26)10-16(11-23-20)22(28)30-14(3)21(27)25-18-8-9-29-19-7-5-4-6-17(18)19/h4-7,10-14,18H,8-9H2,1-3H3,(H,25,27)
InChIKeyXOJITOBCURAHLJ-UHFFFAOYSA-N
XLogP3.20
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55526351
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 55569612
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55523685
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55523609
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-naphthalen-2-ylacetate
CID 55526216
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 55523858
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55540515
[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 97185800
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 98755667
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 31339166
N-(3,4-dihydro-2H-chromen-4-yl)-2-pyrazol-1-ylpropanamide
CID 47156481
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55524308

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 55540332) is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CC(OC(=O)c1cnc2c(cnn2C(C)C)c1)C(=O)NC1CCOc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is XOJITOBCURAHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13(2)26-20-15(12-24-26)10-16(11-23-20)22(28)30-14(3)21(27)25-18-8-9-29-19-7-5-4-6-17(18)19/h4-7,10-14,18H,8-9H2,1-3H3,(H,25,27).
What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 55540332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).