3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

C21H26N2O2 — CID 75375876

IUPAC3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CC3CN(C)C(c4ccccc4)C3C2)o1
InChIInChI=1S/C21H26N2O2/c1-15-8-9-18(25-15)10-11-20(24)23-13-17-12-22(2)21(19(17)14-23)16-6-4-3-5-7-16/h3-9,17,19,21H,10-14H2,1-2H3
InChIKeyJXPYFLUYRQUEQQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.28
Rot. Bonds4

About 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one (PubChem CID 75375876) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
PubChem CID75375876
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CC3CN(C)C(c4ccccc4)C3C2)o1
InChIInChI=1S/C21H26N2O2/c1-15-8-9-18(25-15)10-11-20(24)23-13-17-12-22(2)21(19(17)14-23)16-6-4-3-5-7-16/h3-9,17,19,21H,10-14H2,1-2H3
InChIKeyJXPYFLUYRQUEQQ-UHFFFAOYSA-N
XLogP3.28
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(azepan-1-yl)butane-1,4-dione;hydrochloride
CID 171707716
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenoxypropan-1-one;hydrochloride
CID 171707746
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 171710214
(2R)-4-[3-(5-methylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124696036
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxyphenyl)methanone;hydrochloride
CID 171711954
1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 119167644
3-[3-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one;hydrochloride
CID 171709389
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 171707759
1-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713411
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 171686809
1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride
CID 171709528
1-[(3aR,4S,6aS)-5-(cyclobutanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 170502997

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
The IUPAC name of 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one (CID 75375876) is 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
The canonical SMILES for 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one is Cc1ccc(CCC(=O)N2CC3CN(C)C(c4ccccc4)C3C2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
The InChIKey is JXPYFLUYRQUEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-8-9-18(25-15)10-11-20(24)23-13-17-12-22(2)21(19(17)14-23)16-6-4-3-5-7-16/h3-9,17,19,21H,10-14H2,1-2H3.
What are the key properties of 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one has a molecular weight of 338.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one is sourced from PubChem (CID 75375876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).