4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid

C19H22N4O5 — CID 166617500

IUPAC4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1C[C@@H]2CN(c3ccnc(C(=O)O)c3)C[C@]2(CO)C1
InChIInChI=1S/C19H22N4O5/c1-11-16(12(2)28-21-11)17(25)23-7-13-6-22(8-19(13,9-23)10-24)14-3-4-20-15(5-14)18(26)27/h3-5,13,24H,6-10H2,1-2H3,(H,26,27)/t13-,19+/m0/s1
InChIKeyRZXPQSOBTNCXNW-ORAYPTAESA-N
MW386.41 g/mol
LogP0.96
Rot. Bonds4

About 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid

4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid (PubChem CID 166617500) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid
PubChem CID166617500
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1C[C@@H]2CN(c3ccnc(C(=O)O)c3)C[C@]2(CO)C1
InChIInChI=1S/C19H22N4O5/c1-11-16(12(2)28-21-11)17(25)23-7-13-6-22(8-19(13,9-23)10-24)14-3-4-20-15(5-14)18(26)27/h3-5,13,24H,6-10H2,1-2H3,(H,26,27)/t13-,19+/m0/s1
InChIKeyRZXPQSOBTNCXNW-ORAYPTAESA-N
XLogP0.96
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-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 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid (CID 166617500) is 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid is Cc1noc(C)c1C(=O)N1C[C@@H]2CN(c3ccnc(C(=O)O)c3)C[C@]2(CO)C1.
What is the InChIKey of 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is RZXPQSOBTNCXNW-ORAYPTAESA-N. The full InChI is InChI=1S/C19H22N4O5/c1-11-16(12(2)28-21-11)17(25)23-7-13-6-22(8-19(13,9-23)10-24)14-3-4-20-15(5-14)18(26)27/h3-5,13,24H,6-10H2,1-2H3,(H,26,27)/t13-,19+/m0/s1.
What are the key properties of 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid?
4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 386.41 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166617500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).