(3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C18H20N2OS — CID 124818082

IUPAC(3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(CN2C[C@@H]3CN(c4ccccc4)C(=O)[C@H]3C2)s1
InChIInChI=1S/C18H20N2OS/c1-13-7-8-16(22-13)11-19-9-14-10-20(18(21)17(14)12-19)15-5-3-2-4-6-15/h2-8,14,17H,9-12H2,1H3/t14-,17+/m1/s1
InChIKeyXXPYSZHYRBUERZ-PBHICJAKSA-N
MW312.44 g/mol
LogP3.15
Rot. Bonds3

About (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124818082) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124818082
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(CN2C[C@@H]3CN(c4ccccc4)C(=O)[C@H]3C2)s1
InChIInChI=1S/C18H20N2OS/c1-13-7-8-16(22-13)11-19-9-14-10-20(18(21)17(14)12-19)15-5-3-2-4-6-15/h2-8,14,17H,9-12H2,1H3/t14-,17+/m1/s1
InChIKeyXXPYSZHYRBUERZ-PBHICJAKSA-N
XLogP3.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376749
(3aS,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124812971
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155838209
(3aR,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805064
(3aR,6aS)-5-phenyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124520088
(3aR,6aS)-5-phenyl-2-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155862992
5-phenyl-2-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171696105
2-[(5-methylthiophen-2-yl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 118751137
5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122125506
(3aR,6aS)-2-(5-methylfuran-2-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376730
(3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124811509
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124818082) is (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1ccc(CN2C[C@@H]3CN(c4ccccc4)C(=O)[C@H]3C2)s1.
What is the InChIKey of (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is XXPYSZHYRBUERZ-PBHICJAKSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-13-7-8-16(22-13)11-19-9-14-10-20(18(21)17(14)12-19)15-5-3-2-4-6-15/h2-8,14,17H,9-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 312.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124818082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).