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

C17H17N3O4 — CID 169331055

IUPAC4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(OC(C)C)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H17N3O4/c1-8(2)24-10-5-4-9(3)12(6-10)20-13(21)7-11-14(15(20)18)17(23)19-16(11)22/h4-8H,18H2,1-3H3,(H,19,22,23)
InChIKeyKMZGVOXFZAGCSF-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.40
Rot. Bonds3

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

4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331055) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331055
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(OC(C)C)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H17N3O4/c1-8(2)24-10-5-4-9(3)12(6-10)20-13(21)7-11-14(15(20)18)17(23)19-16(11)22/h4-8H,18H2,1-3H3,(H,19,22,23)
InChIKeyKMZGVOXFZAGCSF-UHFFFAOYSA-N
XLogP1.40
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329987
4-amino-5-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328100
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]propanamide
CID 169327795
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]-2-methoxyacetamide
CID 169329823
5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330653
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329625
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330091
4-amino-5-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328333

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331055) is 4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1ccc(OC(C)C)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is KMZGVOXFZAGCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-8(2)24-10-5-4-9(3)12(6-10)20-13(21)7-11-14(15(20)18)17(23)19-16(11)22/h4-8H,18H2,1-3H3,(H,19,22,23).
What are the key properties of 4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 327.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).