[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone

C22H28N4O — CID 69149237

IUPAC[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CC2CN(CC[C@H](N)c3ccccc3)CC2C1
InChIInChI=1S/C22H28N4O/c1-16-20(8-5-10-24-16)22(27)26-14-18-12-25(13-19(18)15-26)11-9-21(23)17-6-3-2-4-7-17/h2-8,10,18-19,21H,9,11-15,23H2,1H3/t18?,19?,21-/m0/s1
InChIKeyMHSSZASOCRKKSW-GRERDSQWSA-N
MW364.49 g/mol
LogP2.48
Rot. Bonds5

About [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone

[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 69149237) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
PubChem CID69149237
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CC2CN(CC[C@H](N)c3ccccc3)CC2C1
InChIInChI=1S/C22H28N4O/c1-16-20(8-5-10-24-16)22(27)26-14-18-12-25(13-19(18)15-26)11-9-21(23)17-6-3-2-4-7-17/h2-8,10,18-19,21H,9,11-15,23H2,1H3/t18?,19?,21-/m0/s1
InChIKeyMHSSZASOCRKKSW-GRERDSQWSA-N
XLogP2.48
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)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-methoxyphenyl)methanone
CID 69148060
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 69148788
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone
CID 69149957
[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
(1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine
CID 69146873
N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide
CID 69147922
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
[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
(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 71220892
(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 70880779
(4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 24937413

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [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) is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)N1CC2CN(CC[C@H](N)c3ccccc3)CC2C1.
What is the InChIKey of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is MHSSZASOCRKKSW-GRERDSQWSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16-20(8-5-10-24-16)22(27)26-14-18-12-25(13-19(18)15-26)11-9-21(23)17-6-3-2-4-7-17/h2-8,10,18-19,21H,9,11-15,23H2,1H3/t18?,19?,21-/m0/s1.
What are the key properties of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone?
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 364.49 g/mol, XLogP of 2.48, 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-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 69149237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).