[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone

C19H28N2O4S — CID 171143637

IUPAC[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone
SMILESCOCC12CCN(C(=O)c3ccc(C)cc3C)CC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C19H28N2O4S/c1-14-5-6-17(15(2)9-14)18(22)20-8-7-19(13-25-3)12-21(26(4,23)24)11-16(19)10-20/h5-6,9,16H,7-8,10-13H2,1-4H3
InChIKeyJVMBXYXFRMCLSF-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.67
Rot. Bonds4

About [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone

[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 171143637) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone
PubChem CID171143637
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone
SMILESCOCC12CCN(C(=O)c3ccc(C)cc3C)CC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C19H28N2O4S/c1-14-5-6-17(15(2)9-14)18(22)20-8-7-19(13-25-3)12-21(26(4,23)24)11-16(19)10-20/h5-6,9,16H,7-8,10-13H2,1-4H3
InChIKeyJVMBXYXFRMCLSF-UHFFFAOYSA-N
XLogP1.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone (CID 171143637) is [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone is COCC12CCN(C(=O)c3ccc(C)cc3C)CC1CN(S(C)(=O)=O)C2.
What is the InChIKey of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is JVMBXYXFRMCLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-14-5-6-17(15(2)9-14)18(22)20-8-7-19(13-25-3)12-21(26(4,23)24)11-16(19)10-20/h5-6,9,16H,7-8,10-13H2,1-4H3.
What are the key properties of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone?
[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 380.51 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 171143637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).