(3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H25N3O6 — CID 121495963

IUPAC(3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCC(=O)N1C[C@@H]2CN(C(=O)CCn3c(C)cccc3=O)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H25N3O6/c1-13-4-3-5-16(24)22(13)7-6-15(23)20-8-14-9-21(17(25)10-28-2)12-19(14,11-20)18(26)27/h3-5,14H,6-12H2,1-2H3,(H,26,27)/t14-,19-/m0/s1
InChIKeyYJKRGXLAXSXILT-LIRRHRJNSA-N
MW391.42 g/mol
LogP-0.44
Rot. Bonds6

About (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 121495963) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID121495963
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCC(=O)N1C[C@@H]2CN(C(=O)CCn3c(C)cccc3=O)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H25N3O6/c1-13-4-3-5-16(24)22(13)7-6-15(23)20-8-14-9-21(17(25)10-28-2)12-19(14,11-20)18(26)27/h3-5,14H,6-12H2,1-2H3,(H,26,27)/t14-,19-/m0/s1
InChIKeyYJKRGXLAXSXILT-LIRRHRJNSA-N
XLogP-0.44
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid 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 (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 121495963) is (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCC(=O)N1C[C@@H]2CN(C(=O)CCn3c(C)cccc3=O)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YJKRGXLAXSXILT-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-13-4-3-5-16(24)22(13)7-6-15(23)20-8-14-9-21(17(25)10-28-2)12-19(14,11-20)18(26)27/h3-5,14H,6-12H2,1-2H3,(H,26,27)/t14-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of -0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-methoxyacetyl)-2-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 121495963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).