(3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H23N3O4 — CID 50949426

IUPAC(3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(C)n(C)c(=O)c1C(=O)N1C[C@@H]2CN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H23N3O4/c1-10-5-11(2)19(4)14(21)13(10)15(22)20-7-12-6-18(3)8-17(12,9-20)16(23)24/h5,12H,6-9H2,1-4H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyUDCWZERJSLWTEC-SJCJKPOMSA-N
MW333.39 g/mol
LogP0.09
Rot. Bonds2

About (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50949426) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50949426
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(C)n(C)c(=O)c1C(=O)N1C[C@@H]2CN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H23N3O4/c1-10-5-11(2)19(4)14(21)13(10)15(22)20-7-12-6-18(3)8-17(12,9-20)16(23)24/h5,12H,6-9H2,1-4H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyUDCWZERJSLWTEC-SJCJKPOMSA-N
XLogP0.09
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-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)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50949426) is (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cc(C)n(C)c(=O)c1C(=O)N1C[C@@H]2CN(C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UDCWZERJSLWTEC-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-10-5-11(2)19(4)14(21)13(10)15(22)20-7-12-6-18(3)8-17(12,9-20)16(23)24/h5,12H,6-9H2,1-4H3,(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50949426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).