3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C16H20N4O4 — CID 3764045

IUPAC3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESNCCCCC1(C(=O)O)NC(c2ccccn2)C2C(=O)NC(=O)C21
InChIInChI=1S/C16H20N4O4/c17-7-3-2-6-16(15(23)24)11-10(13(21)19-14(11)22)12(20-16)9-5-1-4-8-18-9/h1,4-5,8,10-12,20H,2-3,6-7,17H2,(H,23,24)(H,19,21,22)
InChIKeyQZLUAIVIFAGECW-UHFFFAOYSA-N
MW332.36 g/mol
LogP-0.43
Rot. Bonds6

About 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3764045) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3764045
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESNCCCCC1(C(=O)O)NC(c2ccccn2)C2C(=O)NC(=O)C21
InChIInChI=1S/C16H20N4O4/c17-7-3-2-6-16(15(23)24)11-10(13(21)19-14(11)22)12(20-16)9-5-1-4-8-18-9/h1,4-5,8,10-12,20H,2-3,6-7,17H2,(H,23,24)(H,19,21,22)
InChIKeyQZLUAIVIFAGECW-UHFFFAOYSA-N
XLogP-0.43
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3764045) is 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is NCCCCC1(C(=O)O)NC(c2ccccn2)C2C(=O)NC(=O)C21.
What is the InChIKey of 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is QZLUAIVIFAGECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c17-7-3-2-6-16(15(23)24)11-10(13(21)19-14(11)22)12(20-16)9-5-1-4-8-18-9/h1,4-5,8,10-12,20H,2-3,6-7,17H2,(H,23,24)(H,19,21,22).
What are the key properties of 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of -0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3764045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).