(3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C13H19N3OS — CID 138387409

IUPAC(3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1nc(N2C[C@H]3CCN(C)C(=O)[C@H]3C2)sc1C
InChIInChI=1S/C13H19N3OS/c1-8-9(2)18-13(14-8)16-6-10-4-5-15(3)12(17)11(10)7-16/h10-11H,4-7H2,1-3H3/t10-,11+/m1/s1
InChIKeyDDYHAVJIQRUOFT-MNOVXSKESA-N
MW265.38 g/mol
LogP1.67
Rot. Bonds1

About (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138387409) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138387409
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name(3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1nc(N2C[C@H]3CCN(C)C(=O)[C@H]3C2)sc1C
InChIInChI=1S/C13H19N3OS/c1-8-9(2)18-13(14-8)16-6-10-4-5-15(3)12(17)11(10)7-16/h10-11H,4-7H2,1-3H3/t10-,11+/m1/s1
InChIKeyDDYHAVJIQRUOFT-MNOVXSKESA-N
XLogP1.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
CID 121185466
4,5-dimethyl-2-[(3R)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-1,3-thiazole
CID 164639571
1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-one
CID 65169259
4,5-dimethyl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole
CID 65168397
1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-amine
CID 65169125
4,5-dimethyl-2-(3-piperazin-1-ylazetidin-1-yl)-1,3-thiazole
CID 66196014
1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-3-amine
CID 65168620
2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 122160087
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 115562385
1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371886
(3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138381014
1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 65169725

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138387409) is (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1nc(N2C[C@H]3CCN(C)C(=O)[C@H]3C2)sc1C.
What is the InChIKey of (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is DDYHAVJIQRUOFT-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8-9(2)18-13(14-8)16-6-10-4-5-15(3)12(17)11(10)7-16/h10-11H,4-7H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 265.38 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138387409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).