[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone

C23H26N6O — CID 166615372

IUPAC[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C23H26N6O/c1-27-20(9-13-26-27)21(30)28-14-19-15-29(22-24-11-5-12-25-22)17-23(19,16-28)10-8-18-6-3-2-4-7-18/h2-7,9,11-13,19H,8,10,14-17H2,1H3/t19-,23+/m1/s1
InChIKeyDEAQRYSKWJYUBA-XXBNENTESA-N
MW402.50 g/mol
LogP2.42
Rot. Bonds5

About [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone

[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 166615372) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID166615372
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C23H26N6O/c1-27-20(9-13-26-27)21(30)28-14-19-15-29(22-24-11-5-12-25-22)17-23(19,16-28)10-8-18-6-3-2-4-7-18/h2-7,9,11-13,19H,8,10,14-17H2,1H3/t19-,23+/m1/s1
InChIKeyDEAQRYSKWJYUBA-XXBNENTESA-N
XLogP2.42
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone 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

[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 166621623
1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 164690901
[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone
CID 171321538
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
CID 131680394
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide
CID 97476286
(2-methylpyrazol-3-yl)-[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 85480519
2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166619486
5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 165424965
5-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyran-2-one
CID 165428270
(5-ethyl-1H-pyrazol-4-yl)-[2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 137339135
(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631297
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 1219801

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone (CID 166615372) is [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@]2(CCc2ccccc2)C1.
What is the InChIKey of [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is DEAQRYSKWJYUBA-XXBNENTESA-N. The full InChI is InChI=1S/C23H26N6O/c1-27-20(9-13-26-27)21(30)28-14-19-15-29(22-24-11-5-12-25-22)17-23(19,16-28)10-8-18-6-3-2-4-7-18/h2-7,9,11-13,19H,8,10,14-17H2,1H3/t19-,23+/m1/s1.
What are the key properties of [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 402.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 166615372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).