[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone

C23H24N4O3 — CID 171385971

IUPAC[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@@H]3CN(C(=O)c4ccoc4)C[C@@H]3[C@@H]2c2ccccc2C)[nH]1
InChIInChI=1S/C23H24N4O3/c1-14-5-3-4-6-18(14)21-19-12-26(22(28)16-7-8-30-13-16)10-17(19)11-27(21)23(29)20-9-24-15(2)25-20/h3-9,13,17,19,21H,10-12H2,1-2H3,(H,24,25)/t17-,19-,21-/m0/s1
InChIKeyFWAHTCDLLAOWTF-CUWPLCDZSA-N
MW404.47 g/mol
LogP3.21
Rot. Bonds3

About [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone

[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone (PubChem CID 171385971) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
PubChem CID171385971
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@@H]3CN(C(=O)c4ccoc4)C[C@@H]3[C@@H]2c2ccccc2C)[nH]1
InChIInChI=1S/C23H24N4O3/c1-14-5-3-4-6-18(14)21-19-12-26(22(28)16-7-8-30-13-16)10-17(19)11-27(21)23(29)20-9-24-15(2)25-20/h3-9,13,17,19,21H,10-12H2,1-2H3,(H,24,25)/t17-,19-,21-/m0/s1
InChIKeyFWAHTCDLLAOWTF-CUWPLCDZSA-N
XLogP3.21
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone (CID 171385971) is [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone is Cc1ncc(C(=O)N2C[C@@H]3CN(C(=O)c4ccoc4)C[C@@H]3[C@@H]2c2ccccc2C)[nH]1.
What is the InChIKey of [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone?
The InChIKey is FWAHTCDLLAOWTF-CUWPLCDZSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14-5-3-4-6-18(14)21-19-12-26(22(28)16-7-8-30-13-16)10-17(19)11-27(21)23(29)20-9-24-15(2)25-20/h3-9,13,17,19,21H,10-12H2,1-2H3,(H,24,25)/t17-,19-,21-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone?
[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone has a molecular weight of 404.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 171385971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).