1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone

C21H31N3O4 — CID 137345815

IUPAC1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOCC(=O)N1CC2CN(C(=O)Cc3ccccc3OC)CC2(CN(C)C)C1
InChIInChI=1S/C21H31N3O4/c1-22(2)13-21-14-23(10-17(21)11-24(15-21)20(26)12-27-3)19(25)9-16-7-5-6-8-18(16)28-4/h5-8,17H,9-15H2,1-4H3
InChIKeyBSBSTYPFXGTDDJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP0.73
Rot. Bonds7

About 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone

1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 137345815) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID137345815
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOCC(=O)N1CC2CN(C(=O)Cc3ccccc3OC)CC2(CN(C)C)C1
InChIInChI=1S/C21H31N3O4/c1-22(2)13-21-14-23(10-17(21)11-24(15-21)20(26)12-27-3)19(25)9-16-7-5-6-8-18(16)28-4/h5-8,17H,9-15H2,1-4H3
InChIKeyBSBSTYPFXGTDDJ-UHFFFAOYSA-N
XLogP0.73
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone 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 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone (CID 137345815) is 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone is COCC(=O)N1CC2CN(C(=O)Cc3ccccc3OC)CC2(CN(C)C)C1.
What is the InChIKey of 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is BSBSTYPFXGTDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-22(2)13-21-14-23(10-17(21)11-24(15-21)20(26)12-27-3)19(25)9-16-7-5-6-8-18(16)28-4/h5-8,17H,9-15H2,1-4H3.
What are the key properties of 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone?
1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 389.50 g/mol, XLogP of 0.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 137345815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).