5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C22H25N5O2 — CID 40953534

IUPAC5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H25N5O2/c28-20(25-11-10-16-6-4-5-7-17(16)13-25)14-26-15-23-21-19(22(26)29)12-24-27(21)18-8-2-1-3-9-18/h1-3,8-9,12,15-17H,4-7,10-11,13-14H2/t16-,17-/m1/s1
InChIKeyBAHVXDOUBXOSCJ-IAGOWNOFSA-N
MW391.48 g/mol
LogP2.62
Rot. Bonds3

About 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 40953534) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID40953534
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H25N5O2/c28-20(25-11-10-16-6-4-5-7-17(16)13-25)14-26-15-23-21-19(22(26)29)12-24-27(21)18-8-2-1-3-9-18/h1-3,8-9,12,15-17H,4-7,10-11,13-14H2/t16-,17-/m1/s1
InChIKeyBAHVXDOUBXOSCJ-IAGOWNOFSA-N
XLogP2.62
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7087494
N-(cyclohexylmethyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679733
N-(cyclopentylcarbamoyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679911
1-(4-chlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7118509
1-(4-fluorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1088450
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243697
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1088466
1-[2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24571908
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7544972
2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)-N,N-di(propan-2-yl)acetamide
CID 7679888
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1433777
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 17488982

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 40953534) is 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BAHVXDOUBXOSCJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-20(25-11-10-16-6-4-5-7-17(16)13-25)14-26-15-23-21-19(22(26)29)12-24-27(21)18-8-2-1-3-9-18/h1-3,8-9,12,15-17H,4-7,10-11,13-14H2/t16-,17-/m1/s1.
What are the key properties of 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 391.48 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 40953534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).