1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone

C22H26N2O3 — CID 166617006

IUPAC1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@@H]3CNC[C@@H]3[C@H]2c2ccccc2)c(OC)c1
InChIInChI=1S/C22H26N2O3/c1-26-18-9-8-16(20(11-18)27-2)10-21(25)24-14-17-12-23-13-19(17)22(24)15-6-4-3-5-7-15/h3-9,11,17,19,22-23H,10,12-14H2,1-2H3/t17-,19-,22+/m0/s1
InChIKeyCXSSJVVRRWTJLK-LQBOVUBWSA-N
MW366.46 g/mol
LogP2.67
Rot. Bonds5

About 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone

1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone (PubChem CID 166617006) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone
PubChem CID166617006
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@@H]3CNC[C@@H]3[C@H]2c2ccccc2)c(OC)c1
InChIInChI=1S/C22H26N2O3/c1-26-18-9-8-16(20(11-18)27-2)10-21(25)24-14-17-12-23-13-19(17)22(24)15-6-4-3-5-7-15/h3-9,11,17,19,22-23H,10,12-14H2,1-2H3/t17-,19-,22+/m0/s1
InChIKeyCXSSJVVRRWTJLK-LQBOVUBWSA-N
XLogP2.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171711394
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713391
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone;hydrochloride
CID 171709290
1-[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 166622753
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 171711097
1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid
CID 171708225
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 171709417
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,3-dimethylphenoxy)ethanone;hydrochloride
CID 171707692
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 120658666
1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid
CID 171708076
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propan-1-one;hydrochloride
CID 171712215
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 171707634

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone (CID 166617006) is 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2C[C@@H]3CNC[C@@H]3[C@H]2c2ccccc2)c(OC)c1.
What is the InChIKey of 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is CXSSJVVRRWTJLK-LQBOVUBWSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-26-18-9-8-16(20(11-18)27-2)10-21(25)24-14-17-12-23-13-19(17)22(24)15-6-4-3-5-7-15/h3-9,11,17,19,22-23H,10,12-14H2,1-2H3/t17-,19-,22+/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone?
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 366.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 166617006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).