1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one

C23H27N3O3 — CID 167758609

IUPAC1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1C[C@@H]2CN(C(=O)CCc3cccc(O)c3)C[C@@H]2C1
InChIInChI=1S/C23H27N3O3/c27-21-3-1-2-18(12-21)5-7-23(29)26-15-19-13-25(14-20(19)16-26)22(28)6-4-17-8-10-24-11-9-17/h1-3,8-12,19-20,27H,4-7,13-16H2/t19-,20+
InChIKeyGNSRLUJWALXWQW-BGYRXZFFSA-N
MW393.49 g/mol
LogP2.27
Rot. Bonds6

About 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one

1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 167758609) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID167758609
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1C[C@@H]2CN(C(=O)CCc3cccc(O)c3)C[C@@H]2C1
InChIInChI=1S/C23H27N3O3/c27-21-3-1-2-18(12-21)5-7-23(29)26-15-19-13-25(14-20(19)16-26)22(28)6-4-17-8-10-24-11-9-17/h1-3,8-12,19-20,27H,4-7,13-16H2/t19-,20+
InChIKeyGNSRLUJWALXWQW-BGYRXZFFSA-N
XLogP2.27
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one with MolForge

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Related Compounds

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CID 77081008
1-(3-amino-4-methylpyrrolidin-1-yl)-3-pyridin-4-ylpropan-1-one
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1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72852178
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
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CID 26145530
1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one
CID 118271198
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
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tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one (CID 167758609) is 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one is O=C(CCc1ccncc1)N1C[C@@H]2CN(C(=O)CCc3cccc(O)c3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is GNSRLUJWALXWQW-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-21-3-1-2-18(12-21)5-7-23(29)26-15-19-13-25(14-20(19)16-26)22(28)6-4-17-8-10-24-11-9-17/h1-3,8-12,19-20,27H,4-7,13-16H2/t19-,20+.
What are the key properties of 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one?
1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 393.49 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 167758609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).