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

C19H23N3O2S — CID 124804804

IUPAC(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOc1ccc(CN2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C19H23N3O2S/c1-13-20-16(12-25-13)10-22-9-15-8-21(11-18(15)19(22)23)7-14-3-5-17(24-2)6-4-14/h3-6,12,15,18H,7-11H2,1-2H3/t15-,18-/m0/s1
InChIKeyWHTCRLIBBQTTCA-YJBOKZPZSA-N
MW357.48 g/mol
LogP2.55
Rot. Bonds5

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

(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124804804) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124804804
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOc1ccc(CN2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C19H23N3O2S/c1-13-20-16(12-25-13)10-22-9-15-8-21(11-18(15)19(22)23)7-14-3-5-17(24-2)6-4-14/h3-6,12,15,18H,7-11H2,1-2H3/t15-,18-/m0/s1
InChIKeyWHTCRLIBBQTTCA-YJBOKZPZSA-N
XLogP2.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-2-[4-(methoxymethyl)benzoyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691254
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171694884
(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
(3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124912786
(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805538
(3aS,6aS)-2-(1-methylpyrazole-4-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124816169
(3aS,6aR)-5-[(4-methoxyphenyl)methyl]-2-(pyridazine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 125206087
(3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401857
4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride
CID 120661028
4-[[(3R,4S)-3-[(4-methoxyphenyl)methyl]-1-methylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 125187099
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-2,5-dione
CID 64966457

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124804804) is (3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COc1ccc(CN2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@H]3C2)cc1.
What is the InChIKey of (3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is WHTCRLIBBQTTCA-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-20-16(12-25-13)10-22-9-15-8-21(11-18(15)19(22)23)7-14-3-5-17(24-2)6-4-14/h3-6,12,15,18H,7-11H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 357.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124804804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).