N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C22H19N5O4 — CID 7545128

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H19N5O4/c28-20(23-10-16-13-30-18-8-4-5-9-19(18)31-16)12-26-14-24-21-17(22(26)29)11-25-27(21)15-6-2-1-3-7-15/h1-9,11,14,16H,10,12-13H2,(H,23,28)/t16-/m1/s1
InChIKeyNKJULCYKPFNZKF-MRXNPFEDSA-N
MW417.43 g/mol
LogP1.54
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 7545128) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID7545128
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H19N5O4/c28-20(23-10-16-13-30-18-8-4-5-9-19(18)31-16)12-26-14-24-21-17(22(26)29)11-25-27(21)15-6-2-1-3-7-15/h1-9,11,14,16H,10,12-13H2,(H,23,28)/t16-/m1/s1
InChIKeyNKJULCYKPFNZKF-MRXNPFEDSA-N
XLogP1.54
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 2603996
N-(cyclohexylmethyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679733
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 41200792
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507741
2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7080935
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5-oxo-4-phenyltetrazol-1-yl)acetamide
CID 9379967
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 39724116
N-(cyclopentylcarbamoyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679911
N-(3-methoxypropyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 8521152
2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)-N,N-di(propan-2-yl)acetamide
CID 7679888
N-benzyl-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433640
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 7023936

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 7545128) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is NKJULCYKPFNZKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19N5O4/c28-20(23-10-16-13-30-18-8-4-5-9-19(18)31-16)12-26-14-24-21-17(22(26)29)11-25-27(21)15-6-2-1-3-7-15/h1-9,11,14,16H,10,12-13H2,(H,23,28)/t16-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 417.43 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 7545128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).