[(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone

C24H22N6O — CID 122180328

IUPAC[(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccccc1-n1cccn1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1
InChIInChI=1S/C24H22N6O/c31-24(19-6-1-4-9-22(19)30-11-5-10-26-30)29-15-17-13-28(14-18(17)16-29)23-12-25-20-7-2-3-8-21(20)27-23/h1-12,17-18H,13-16H2/t17-,18+
InChIKeyYRKJMIKRCCBMEB-HDICACEKSA-N
MW410.48 g/mol
LogP3.02
Rot. Bonds3

About [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone

[(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 122180328) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID122180328
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name[(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccccc1-n1cccn1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1
InChIInChI=1S/C24H22N6O/c31-24(19-6-1-4-9-22(19)30-11-5-10-26-30)29-15-17-13-28(14-18(17)16-29)23-12-25-20-7-2-3-8-21(20)27-23/h1-12,17-18H,13-16H2/t17-,18+
InChIKeyYRKJMIKRCCBMEB-HDICACEKSA-N
XLogP3.02
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 122180328) is [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone is O=C(c1ccccc1-n1cccn1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is YRKJMIKRCCBMEB-HDICACEKSA-N. The full InChI is InChI=1S/C24H22N6O/c31-24(19-6-1-4-9-22(19)30-11-5-10-26-30)29-15-17-13-28(14-18(17)16-29)23-12-25-20-7-2-3-8-21(20)27-23/h1-12,17-18H,13-16H2/t17-,18+.
What are the key properties of [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone?
[(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 410.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 122180328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).