1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one

C22H29FN4O2 — CID 171386661

IUPAC1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@@H]2CN(CCc3nccn3C)C[C@@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H29FN4O2/c1-25-10-8-24-20(25)6-9-26-13-17-14-27(21(28)7-11-29-2)22(19(17)15-26)16-4-3-5-18(23)12-16/h3-5,8,10,12,17,19,22H,6-7,9,11,13-15H2,1-2H3/t17-,19-,22-/m0/s1
InChIKeyKYEHDJPJEQGHFX-JLMWRMLUSA-N
MW400.50 g/mol
LogP2.27
Rot. Bonds7

About 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one

1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one (PubChem CID 171386661) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
PubChem CID171386661
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@@H]2CN(CCc3nccn3C)C[C@@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H29FN4O2/c1-25-10-8-24-20(25)6-9-26-13-17-14-27(21(28)7-11-29-2)22(19(17)15-26)16-4-3-5-18(23)12-16/h3-5,8,10,12,17,19,22H,6-7,9,11,13-15H2,1-2H3/t17-,19-,22-/m0/s1
InChIKeyKYEHDJPJEQGHFX-JLMWRMLUSA-N
XLogP2.27
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171911736
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171388820
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171912590
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1,3-thiazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170503272
methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride
CID 171330429
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-5-(2-methoxyacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 166614252
(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
CID 171708097
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-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 171709534
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171914960
[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171911149
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 171906443

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one (CID 171386661) is 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one is COCCC(=O)N1C[C@@H]2CN(CCc3nccn3C)C[C@@H]2[C@@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The InChIKey is KYEHDJPJEQGHFX-JLMWRMLUSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-25-10-8-24-20(25)6-9-26-13-17-14-27(21(28)7-11-29-2)22(19(17)15-26)16-4-3-5-18(23)12-16/h3-5,8,10,12,17,19,22H,6-7,9,11,13-15H2,1-2H3/t17-,19-,22-/m0/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one has a molecular weight of 400.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 171386661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).