1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone

C21H24N2O — CID 24743474

IUPAC1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIInChI=1S/C21H24N2O/c1-15(24)16-3-5-17(6-4-16)18-7-9-20(10-8-18)23-12-11-19-13-22(2)14-21(19)23/h3-10,19,21H,11-14H2,1-2H3/t19-,21+/m1/s1
InChIKeyNCLNAQYDNSHAQF-CTNGQTDRSA-N
MW320.44 g/mol
LogP3.70
Rot. Bonds3

About 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone

1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone (PubChem CID 24743474) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone
PubChem CID24743474
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIInChI=1S/C21H24N2O/c1-15(24)16-3-5-17(6-4-16)18-7-9-20(10-8-18)23-12-11-19-13-22(2)14-21(19)23/h3-10,19,21H,11-14H2,1-2H3/t19-,21+/m1/s1
InChIKeyNCLNAQYDNSHAQF-CTNGQTDRSA-N
XLogP3.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone (CID 24743474) is 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone?
The InChIKey is NCLNAQYDNSHAQF-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H24N2O/c1-15(24)16-3-5-17(6-4-16)18-7-9-20(10-8-18)23-12-11-19-13-22(2)14-21(19)23/h3-10,19,21H,11-14H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone?
1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone has a molecular weight of 320.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]ethanone is sourced from PubChem (CID 24743474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).