[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C23H24N2O4 — CID 167760482

IUPAC[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESCc1cccc(C(=O)N2CC[C@@H]3CN(C(=O)c4cccc5c4OCCO5)C[C@@H]32)c1
InChIInChI=1S/C23H24N2O4/c1-15-4-2-5-16(12-15)22(26)25-9-8-17-13-24(14-19(17)25)23(27)18-6-3-7-20-21(18)29-11-10-28-20/h2-7,12,17,19H,8-11,13-14H2,1H3/t17-,19+/m1/s1
InChIKeyHKPPSZJXFFMZCW-MJGOQNOKSA-N
MW392.46 g/mol
LogP2.75
Rot. Bonds2

About [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 167760482) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID167760482
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESCc1cccc(C(=O)N2CC[C@@H]3CN(C(=O)c4cccc5c4OCCO5)C[C@@H]32)c1
InChIInChI=1S/C23H24N2O4/c1-15-4-2-5-16(12-15)22(26)25-9-8-17-13-24(14-19(17)25)23(27)18-6-3-7-20-21(18)29-11-10-28-20/h2-7,12,17,19H,8-11,13-14H2,1H3/t17-,19+/m1/s1
InChIKeyHKPPSZJXFFMZCW-MJGOQNOKSA-N
XLogP2.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone with MolForge

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Related Compounds

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CID 166616740
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
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2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 167760482) is [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is Cc1cccc(C(=O)N2CC[C@@H]3CN(C(=O)c4cccc5c4OCCO5)C[C@@H]32)c1.
What is the InChIKey of [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is HKPPSZJXFFMZCW-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15-4-2-5-16(12-15)22(26)25-9-8-17-13-24(14-19(17)25)23(27)18-6-3-7-20-21(18)29-11-10-28-20/h2-7,12,17,19H,8-11,13-14H2,1H3/t17-,19+/m1/s1.
What are the key properties of [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 392.46 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 167760482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).