4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C17H17N3O4 — CID 169330593

IUPAC4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCCCOc1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H17N3O4/c1-2-3-8-24-12-7-5-4-6-11(12)20-13(21)9-10-14(15(20)18)17(23)19-16(10)22/h4-7,9H,2-3,8,18H2,1H3,(H,19,22,23)
InChIKeySPKSWZMXFADZHM-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.48
Rot. Bonds5

About 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330593) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330593
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCCCOc1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H17N3O4/c1-2-3-8-24-12-7-5-4-6-11(12)20-13(21)9-10-14(15(20)18)17(23)19-16(10)22/h4-7,9H,2-3,8,18H2,1H3,(H,19,22,23)
InChIKeySPKSWZMXFADZHM-UHFFFAOYSA-N
XLogP1.48
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327233
4-amino-5-(2-ethoxy-5-iodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330744
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-(4-ethoxy-3-pyrrol-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328403
4-amino-5-[2-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-amino-5-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329185
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327808
N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-ethoxyphenyl]acetamide
CID 169327446

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330593) is 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is CCCCOc1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is SPKSWZMXFADZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-2-3-8-24-12-7-5-4-6-11(12)20-13(21)9-10-14(15(20)18)17(23)19-16(10)22/h4-7,9H,2-3,8,18H2,1H3,(H,19,22,23).
What are the key properties of 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 327.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).