[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

C23H30N4O — CID 68580342

IUPAC[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
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](N)c3ccccn3)CC2C1
InChIInChI=1S/C23H30N4O/c1-16-6-5-7-17(2)22(16)23(28)27-14-18-12-26(13-19(18)15-27)11-9-20(24)21-8-3-4-10-25-21/h3-8,10,18-20H,9,11-15,24H2,1-2H3/t18?,19?,20-/m0/s1
InChIKeyIPZPEMPPZFSPSX-MHJFOBGBSA-N
MW378.52 g/mol
LogP2.79
Rot. Bonds5

About [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

[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 (PubChem CID 68580342) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID68580342
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name[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
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](N)c3ccccn3)CC2C1
InChIInChI=1S/C23H30N4O/c1-16-6-5-7-17(2)22(16)23(28)27-14-18-12-26(13-19(18)15-27)11-9-20(24)21-8-3-4-10-25-21/h3-8,10,18-20H,9,11-15,24H2,1-2H3/t18?,19?,20-/m0/s1
InChIKeyIPZPEMPPZFSPSX-MHJFOBGBSA-N
XLogP2.79
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Related Compounds

[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 69149237
N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 73014592
[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
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
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]benzenesulfonamide
CID 11549093
(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-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]propanamide
CID 69146427
3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 68580177
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 69148788
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 11527090
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](N)c3ccccn3)CC2C1.
What is the InChIKey of [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?
The InChIKey is IPZPEMPPZFSPSX-MHJFOBGBSA-N. The full InChI is InChI=1S/C23H30N4O/c1-16-6-5-7-17(2)22(16)23(28)27-14-18-12-26(13-19(18)15-27)11-9-20(24)21-8-3-4-10-25-21/h3-8,10,18-20H,9,11-15,24H2,1-2H3/t18?,19?,20-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 378.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 68580342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).