2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide

C23H28N4O3 — CID 166619486

IUPAC2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
SMILESCOc1ccc(C(=O)N2C[C@@H]3CN(CC(N)=O)C[C@]3(CCc3ccccc3)C2)cn1
InChIInChI=1S/C23H28N4O3/c1-30-21-8-7-18(11-25-21)22(29)27-13-19-12-26(14-20(24)28)15-23(19,16-27)10-9-17-5-3-2-4-6-17/h2-8,11,19H,9-10,12-16H2,1H3,(H2,24,28)/t19-,23+/m0/s1
InChIKeyXZRLSFZQINBBTG-WMZHIEFXSA-N
MW408.50 g/mol
LogP1.58
Rot. Bonds7

About 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide

2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide (PubChem CID 166619486) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
PubChem CID166619486
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
SMILESCOc1ccc(C(=O)N2C[C@@H]3CN(CC(N)=O)C[C@]3(CCc3ccccc3)C2)cn1
InChIInChI=1S/C23H28N4O3/c1-30-21-8-7-18(11-25-21)22(29)27-13-19-12-26(14-20(24)28)15-23(19,16-27)10-9-17-5-3-2-4-6-17/h2-8,11,19H,9-10,12-16H2,1H3,(H2,24,28)/t19-,23+/m0/s1
InChIKeyXZRLSFZQINBBTG-WMZHIEFXSA-N
XLogP1.58
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide with MolForge

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Related Compounds

2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166623175
[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone
CID 137343800
1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 164690901
[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone
CID 171321538
1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171143665
[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid
CID 171712851
(5-ethyl-1H-pyrazol-4-yl)-[2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 137339135
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 79410382
(3,3-difluoroazetidin-1-yl)-(6-methoxy-3-pyridinyl)methanone
CID 122269367
[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 166615372
(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579743
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide?
The IUPAC name of 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide (CID 166619486) is 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide is COc1ccc(C(=O)N2C[C@@H]3CN(CC(N)=O)C[C@]3(CCc3ccccc3)C2)cn1.
What is the InChIKey of 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide?
The InChIKey is XZRLSFZQINBBTG-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-30-21-8-7-18(11-25-21)22(29)27-13-19-12-26(14-20(24)28)15-23(19,16-27)10-9-17-5-3-2-4-6-17/h2-8,11,19H,9-10,12-16H2,1H3,(H2,24,28)/t19-,23+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide?
2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide has a molecular weight of 408.50 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide is sourced from PubChem (CID 166619486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).