4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

C18H24ClN3O2S — CID 120658628

IUPAC4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCSc1ccc(N2CC(C(=O)N3C[C@H]4CNC[C@H]4C3)CC2=O)cc1.Cl
InChIInChI=1S/C18H23N3O2S.ClH/c1-24-16-4-2-15(3-5-16)21-11-12(6-17(21)22)18(23)20-9-13-7-19-8-14(13)10-20;/h2-5,12-14,19H,6-11H2,1H3;1H/t12?,13-,14+;
InChIKeyAGGOVWWEFIZXAF-PCMHIUKPSA-N
MW381.93 g/mol
LogP1.86
Rot. Bonds3

About 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120658628) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120658628
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCSc1ccc(N2CC(C(=O)N3C[C@H]4CNC[C@H]4C3)CC2=O)cc1.Cl
InChIInChI=1S/C18H23N3O2S.ClH/c1-24-16-4-2-15(3-5-16)21-11-12(6-17(21)22)18(23)20-9-13-7-19-8-14(13)10-20;/h2-5,12-14,19H,6-11H2,1H3;1H/t12?,13-,14+;
InChIKeyAGGOVWWEFIZXAF-PCMHIUKPSA-N
XLogP1.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride with MolForge

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Related Compounds

4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one;hydrochloride
CID 120656440
4-(4-cyclopentylpiperazine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55584434
4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 119545577
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride
CID 120657752
4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 56503822
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 120804906
4-(2,6-dimethylmorpholine-4-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17310611
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 120659035
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 46470880
4-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 120877602

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (CID 120658628) is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is CSc1ccc(N2CC(C(=O)N3C[C@H]4CNC[C@H]4C3)CC2=O)cc1.Cl.
What is the InChIKey of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is AGGOVWWEFIZXAF-PCMHIUKPSA-N. The full InChI is InChI=1S/C18H23N3O2S.ClH/c1-24-16-4-2-15(3-5-16)21-11-12(6-17(21)22)18(23)20-9-13-7-19-8-14(13)10-20;/h2-5,12-14,19H,6-11H2,1H3;1H/t12?,13-,14+;.
What are the key properties of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 381.93 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120658628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).