[2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone

C26H35N3O — CID 68580565

IUPAC[2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CC2(C)CN(CCC(N)c3ccccc3)CC2(C)C1
InChIInChI=1S/C26H35N3O/c1-19-9-8-10-20(2)23(19)24(30)29-17-25(3)15-28(16-26(25,4)18-29)14-13-22(27)21-11-6-5-7-12-21/h5-12,22H,13-18,27H2,1-4H3
InChIKeyQGCOPXZBZCVCOS-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.18
Rot. Bonds5

About [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone

[2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 68580565) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone
PubChem CID68580565
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name[2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CC2(C)CN(CCC(N)c3ccccc3)CC2(C)C1
InChIInChI=1S/C26H35N3O/c1-19-9-8-10-20(2)23(19)24(30)29-17-25(3)15-28(16-26(25,4)18-29)14-13-22(27)21-11-6-5-7-12-21/h5-12,22H,13-18,27H2,1-4H3
InChIKeyQGCOPXZBZCVCOS-UHFFFAOYSA-N
XLogP4.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 90851082
1-phenyl-3-(2,2,6,6-tetramethylmorpholin-4-yl)propan-1-amine
CID 102744332
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dichlorophenyl)methanone
CID 69147102
[2-[(3S)-3-amino-3-pyridin-2-ylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone
CID 68580342
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 69148788
N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 73014592
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methylpropanamide
CID 11570394
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone
CID 69149268
(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 89068637
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide
CID 11549093
N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-hydroxy-2-methylpropanamide
CID 69147126
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1-methylpyrrole-2-carboxamide
CID 11505313

Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone (CID 68580565) is [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)N1CC2(C)CN(CCC(N)c3ccccc3)CC2(C)C1.
What is the InChIKey of [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone?
The InChIKey is QGCOPXZBZCVCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-19-9-8-10-20(2)23(19)24(30)29-17-25(3)15-28(16-26(25,4)18-29)14-13-22(27)21-11-6-5-7-12-21/h5-12,22H,13-18,27H2,1-4H3.
What are the key properties of [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone?
[2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 405.59 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 68580565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).