(3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

C20H31ClN2O3S — CID 171708579

IUPAC(3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(S(=O)(=O)CC4CCCC4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C20H30N2O3S.ClH/c1-21-11-17-12-22(26(23,24)14-15-5-3-4-6-15)13-19(17)20(21)16-7-9-18(25-2)10-8-16;/h7-10,15,17,19-20H,3-6,11-14H2,1-2H3;1H/t17-,19+,20-;/m0./s1
InChIKeyVOQMIMXYWURKAE-HYGWFALKSA-N
MW415.00 g/mol
LogP3.17
Rot. Bonds5

About (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

(3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 171708579) has the molecular formula C20H31ClN2O3S and a molecular weight of 415.00 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID171708579
Molecular FormulaC20H31ClN2O3S
Molecular Weight415.00 g/mol
Exact Mass414.17
IUPAC Name(3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(S(=O)(=O)CC4CCCC4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C20H30N2O3S.ClH/c1-21-11-17-12-22(26(23,24)14-15-5-3-4-6-15)13-19(17)20(21)16-7-9-18(25-2)10-8-16;/h7-10,15,17,19-20H,3-6,11-14H2,1-2H3;1H/t17-,19+,20-;/m0./s1
InChIKeyVOQMIMXYWURKAE-HYGWFALKSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.00
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171711507
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329740
(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
[(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
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
CID 171331019
3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride
CID 171330239
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-5-(5-propylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329934
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,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329615
4-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-methylpyrrolo[2,3-b]pyridine;dihydrochloride
CID 171330111
[(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (CID 171708579) is (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is COc1ccc([C@H]2[C@@H]3CN(S(=O)(=O)CC4CCCC4)C[C@@H]3CN2C)cc1.Cl.
What is the InChIKey of (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is VOQMIMXYWURKAE-HYGWFALKSA-N. The full InChI is InChI=1S/C20H30N2O3S.ClH/c1-21-11-17-12-22(26(23,24)14-15-5-3-4-6-15)13-19(17)20(21)16-7-9-18(25-2)10-8-16;/h7-10,15,17,19-20H,3-6,11-14H2,1-2H3;1H/t17-,19+,20-;/m0./s1.
What are the key properties of (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
(3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 415.00 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 171708579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).