3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H24N4O4 — CID 3764044

IUPAC3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESNCCCCC1(C(=O)O)NC(c2ccccn2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C22H24N4O4/c23-12-6-5-11-22(21(29)30)17-16(18(25-22)15-10-4-7-13-24-15)19(27)26(20(17)28)14-8-2-1-3-9-14/h1-4,7-10,13,16-18,25H,5-6,11-12,23H2,(H,29,30)
InChIKeyIDIXVKGVQYJDCG-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.48
Rot. Bonds7

About 3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3764044) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4,6-dioxo-5-phenyl-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-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3764044
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESNCCCCC1(C(=O)O)NC(c2ccccn2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C22H24N4O4/c23-12-6-5-11-22(21(29)30)17-16(18(25-22)15-10-4-7-13-24-15)19(27)26(20(17)28)14-8-2-1-3-9-14/h1-4,7-10,13,16-18,25H,5-6,11-12,23H2,(H,29,30)
InChIKeyIDIXVKGVQYJDCG-UHFFFAOYSA-N
XLogP1.48
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.48
H-Bond Donors ≤ 53
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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Related Compounds

3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3764045
3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3839635
5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5007934
5-butyl-3-(carboxymethyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3751548
methyl (1S,3S,3aS,6aS)-1-(2-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321342
methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217523
(1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124782370
5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5038098
(1R,3S,3aR,6aS)-3-benzyl-5-(4-fluorophenyl)-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 92655730
3-butan-2-yl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3778041
(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291497
(1S,3S,3aR,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124767036

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4,6-dioxo-5-phenyl-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-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3764044) is 3-(4-aminobutyl)-4,6-dioxo-5-phenyl-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-5-phenyl-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-5-phenyl-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)N(c3ccccc3)C(=O)C21.
What is the InChIKey of 3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is IDIXVKGVQYJDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c23-12-6-5-11-22(21(29)30)17-16(18(25-22)15-10-4-7-13-24-15)19(27)26(20(17)28)14-8-2-1-3-9-14/h1-4,7-10,13,16-18,25H,5-6,11-12,23H2,(H,29,30).
What are the key properties of 3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4,6-dioxo-5-phenyl-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3764044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).