1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride

C22H32Cl2N4O2 — CID 171325236

IUPAC1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride
SMILESCCc1nccn1CCC(=O)N1C[C@@H]2CN(C)[C@@H](c3ccc(OC)cc3)[C@@H]2C1.Cl.Cl
InChIInChI=1S/C22H30N4O2.2ClH/c1-4-20-23-10-12-25(20)11-9-21(27)26-14-17-13-24(2)22(19(17)15-26)16-5-7-18(28-3)8-6-16;;/h5-8,10,12,17,19,22H,4,9,11,13-15H2,1-3H3;2*1H/t17-,19+,22-;;/m0../s1
InChIKeyFUZFQLDIKPJFDC-JIUNIAPSSA-N
MW455.43 g/mol
LogP3.45
Rot. Bonds6

About 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride

1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride (PubChem CID 171325236) has the molecular formula C22H32Cl2N4O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride
PubChem CID171325236
Molecular FormulaC22H32Cl2N4O2
Molecular Weight455.43 g/mol
Exact Mass454.19
IUPAC Name1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride
SMILESCCc1nccn1CCC(=O)N1C[C@@H]2CN(C)[C@@H](c3ccc(OC)cc3)[C@@H]2C1.Cl.Cl
InChIInChI=1S/C22H30N4O2.2ClH/c1-4-20-23-10-12-25(20)11-9-21(27)26-14-17-13-24(2)22(19(17)15-26)16-5-7-18(28-3)8-6-16;;/h5-8,10,12,17,19,22H,4,9,11,13-15H2,1-3H3;2*1H/t17-,19+,22-;;/m0../s1
InChIKeyFUZFQLDIKPJFDC-JIUNIAPSSA-N
XLogP3.45
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride with MolForge

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Related Compounds

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-[(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
3-(2-ethylimidazol-1-yl)-1-[2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110109410
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;hydrochloride
CID 171708695
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
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-quinoxalin-5-ylmethanone;hydrochloride
CID 171713342
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclohexyl)methanone;hydrochloride
CID 171709530
(3S,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757023
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;hydrochloride
CID 171708472
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 171707843
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxyphenyl)methanone;hydrochloride
CID 171713398
1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170502550

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride (CID 171325236) is 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride is CCc1nccn1CCC(=O)N1C[C@@H]2CN(C)[C@@H](c3ccc(OC)cc3)[C@@H]2C1.Cl.Cl.
What is the InChIKey of 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride?
The InChIKey is FUZFQLDIKPJFDC-JIUNIAPSSA-N. The full InChI is InChI=1S/C22H30N4O2.2ClH/c1-4-20-23-10-12-25(20)11-9-21(27)26-14-17-13-24(2)22(19(17)15-26)16-5-7-18(28-3)8-6-16;;/h5-8,10,12,17,19,22H,4,9,11,13-15H2,1-3H3;2*1H/t17-,19+,22-;;/m0../s1.
What are the key properties of 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride?
1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride has a molecular weight of 455.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 171325236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).