1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C20H19N3O4 — CID 3257657

IUPAC1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1C1NC(C(=O)O)C2C(=O)N(Cc3ccccn3)C(=O)C12
InChIInChI=1S/C20H19N3O4/c1-11-6-2-3-8-13(11)16-14-15(17(22-16)20(26)27)19(25)23(18(14)24)10-12-7-4-5-9-21-12/h2-9,14-17,22H,10H2,1H3,(H,26,27)
InChIKeyGMGQYNUAZYXPEX-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.29
Rot. Bonds4

About 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3257657) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3257657
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1C1NC(C(=O)O)C2C(=O)N(Cc3ccccn3)C(=O)C12
InChIInChI=1S/C20H19N3O4/c1-11-6-2-3-8-13(11)16-14-15(17(22-16)20(26)27)19(25)23(18(14)24)10-12-7-4-5-9-21-12/h2-9,14-17,22H,10H2,1H3,(H,26,27)
InChIKeyGMGQYNUAZYXPEX-UHFFFAOYSA-N
XLogP1.29
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3257657) is 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1C1NC(C(=O)O)C2C(=O)N(Cc3ccccn3)C(=O)C12.
What is the InChIKey of 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is GMGQYNUAZYXPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11-6-2-3-8-13(11)16-14-15(17(22-16)20(26)27)19(25)23(18(14)24)10-12-7-4-5-9-21-12/h2-9,14-17,22H,10H2,1H3,(H,26,27).
What are the key properties of 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3257657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).