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

C19H20N6O — CID 97083241

IUPAC(4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ncnc3c2cnn3-c2ccccc2)[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C19H20N6O/c26-17-11-24(16-9-5-4-8-15(16)23-17)18-14-10-22-25(19(14)21-12-20-18)13-6-2-1-3-7-13/h1-3,6-7,10,12,15-16H,4-5,8-9,11H2,(H,23,26)/t15-,16+/m1/s1
InChIKeyDENCEQYDHXBYIF-CVEARBPZSA-N
MW348.41 g/mol
LogP2.06
Rot. Bonds2

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

(4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 97083241) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is (4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID97083241
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name(4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ncnc3c2cnn3-c2ccccc2)[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C19H20N6O/c26-17-11-24(16-9-5-4-8-15(16)23-17)18-14-10-22-25(19(14)21-12-20-18)13-6-2-1-3-7-13/h1-3,6-7,10,12,15-16H,4-5,8-9,11H2,(H,23,26)/t15-,16+/m1/s1
InChIKeyDENCEQYDHXBYIF-CVEARBPZSA-N
XLogP2.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051882
1-phenyl-4-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 94664592
4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 82192144
4-(6-fluoroquinazolin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 133430021
1-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 133343935
N-cyclopropyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 127616498
4-(3,5-dimethylpiperidin-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 3756032
1-phenyl-4-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 97211756
4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 78898491
1-phenyl-4-[(3S)-3-pyridin-2-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 164635273
1-(4-bromophenyl)-4-pyrazol-1-ylpyrazolo[5,4-d]pyrimidine
CID 110435884

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 97083241) is (4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(c2ncnc3c2cnn3-c2ccccc2)[C@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is DENCEQYDHXBYIF-CVEARBPZSA-N. The full InChI is InChI=1S/C19H20N6O/c26-17-11-24(16-9-5-4-8-15(16)23-17)18-14-10-22-25(19(14)21-12-20-18)13-6-2-1-3-7-13/h1-3,6-7,10,12,15-16H,4-5,8-9,11H2,(H,23,26)/t15-,16+/m1/s1.
What are the key properties of (4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 348.41 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 97083241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).