[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

C25H28N4O — CID 171911149

IUPAC[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(Cc3nccn3C)C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H28N4O/c1-18-8-6-7-11-21(18)24-22-16-28(17-23-26-12-13-27(23)2)14-20(22)15-29(24)25(30)19-9-4-3-5-10-19/h3-13,20,22,24H,14-17H2,1-2H3/t20-,22-,24+/m0/s1
InChIKeyHFTOEZWDZLAOHD-ODGPQVTHSA-N
MW400.53 g/mol
LogP3.67
Rot. Bonds4

About [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (PubChem CID 171911149) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
PubChem CID171911149
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(Cc3nccn3C)C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H28N4O/c1-18-8-6-7-11-21(18)24-22-16-28(17-23-26-12-13-27(23)2)14-20(22)15-29(24)25(30)19-9-4-3-5-10-19/h3-13,20,22,24H,14-17H2,1-2H3/t20-,22-,24+/m0/s1
InChIKeyHFTOEZWDZLAOHD-ODGPQVTHSA-N
XLogP3.67
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The IUPAC name of [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (CID 171911149) is [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The canonical SMILES for [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is Cc1ccccc1[C@@H]1[C@H]2CN(Cc3nccn3C)C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The InChIKey is HFTOEZWDZLAOHD-ODGPQVTHSA-N. The full InChI is InChI=1S/C25H28N4O/c1-18-8-6-7-11-21(18)24-22-16-28(17-23-26-12-13-27(23)2)14-20(22)15-29(24)25(30)19-9-4-3-5-10-19/h3-13,20,22,24H,14-17H2,1-2H3/t20-,22-,24+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone has a molecular weight of 400.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is sourced from PubChem (CID 171911149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).