[(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone

C22H26N2O4S — CID 171909630

IUPAC[(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N2O4S/c25-22(17-6-9-28-15-17)24-13-18-12-23(19-7-10-29(26,27)11-8-19)14-20(18)21(24)16-4-2-1-3-5-16/h1-6,9,15,18-21H,7-8,10-14H2/t18-,20-,21-/m0/s1
InChIKeyAVLHHZOMEDHVMR-JBACZVJFSA-N
MW414.53 g/mol
LogP2.60
Rot. Bonds3

About [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone

[(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone (PubChem CID 171909630) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone
PubChem CID171909630
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N2O4S/c25-22(17-6-9-28-15-17)24-13-18-12-23(19-7-10-29(26,27)11-8-19)14-20(18)21(24)16-4-2-1-3-5-16/h1-6,9,15,18-21H,7-8,10-14H2/t18-,20-,21-/m0/s1
InChIKeyAVLHHZOMEDHVMR-JBACZVJFSA-N
XLogP2.60
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone with MolForge

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Related Compounds

[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 170506012
1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 170506006
[(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 171912569
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 47126271
furan-3-yl-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 99816902
[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171913555
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 171908837
[(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
1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one
CID 170504369
1-benzoyl-4,5-diphenylpyrrolidine-3-carboxylic acid
CID 53440493
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171912869
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone (CID 171909630) is [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2[C@@H]1c1ccccc1.
What is the InChIKey of [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone?
The InChIKey is AVLHHZOMEDHVMR-JBACZVJFSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-22(17-6-9-28-15-17)24-13-18-12-23(19-7-10-29(26,27)11-8-19)14-20(18)21(24)16-4-2-1-3-5-16/h1-6,9,15,18-21H,7-8,10-14H2/t18-,20-,21-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone?
[(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone has a molecular weight of 414.53 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 171909630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).