[(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

C21H31ClN2O3 — CID 171709530

IUPAC[(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
SMILESCOc1ccc([C@H]2[C@@H]3CN(C(=O)C4(O)CCCCC4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C21H30N2O3.ClH/c1-22-12-16-13-23(20(24)21(25)10-4-3-5-11-21)14-18(16)19(22)15-6-8-17(26-2)9-7-15;/h6-9,16,18-19,25H,3-5,10-14H2,1-2H3;1H/t16-,18+,19-;/m0./s1
InChIKeyYKHPGLUODMVDLY-DDBXZWFTSA-N
MW394.94 g/mol
LogP2.87
Rot. Bonds3

About [(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

[(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 (PubChem CID 171709530) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171709530
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name[(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
SMILESCOc1ccc([C@H]2[C@@H]3CN(C(=O)C4(O)CCCCC4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C21H30N2O3.ClH/c1-22-12-16-13-23(20(24)21(25)10-4-3-5-11-21)14-18(16)19(22)15-6-8-17(26-2)9-7-15;/h6-9,16,18-19,25H,3-5,10-14H2,1-2H3;1H/t16-,18+,19-;/m0./s1
InChIKeyYKHPGLUODMVDLY-DDBXZWFTSA-N
XLogP2.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
[(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
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)-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
[(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
5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyrimidine-2,4-dione;hydrochloride
CID 171707631
[(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
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone;hydrochloride
CID 171711886
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
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-aminoethyl)-2-fluorophenyl]methanone;dihydrochloride
CID 171325886
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
(3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708579

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@H]2[C@@H]3CN(C(=O)C4(O)CCCCC4)C[C@@H]3CN2C)cc1.Cl.
What is the InChIKey of [(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?
The InChIKey is YKHPGLUODMVDLY-DDBXZWFTSA-N. The full InChI is InChI=1S/C21H30N2O3.ClH/c1-22-12-16-13-23(20(24)21(25)10-4-3-5-11-21)14-18(16)19(22)15-6-8-17(26-2)9-7-15;/h6-9,16,18-19,25H,3-5,10-14H2,1-2H3;1H/t16-,18+,19-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 394.94 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171709530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).