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

C17H17N3O4 — CID 169327270

IUPAC4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(C)COc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C17H17N3O4/c1-9(2)8-24-11-5-3-10(4-6-11)20-13(21)7-12-14(15(20)18)17(23)19-16(12)22/h3-7,9H,8,18H2,1-2H3,(H,19,22,23)
InChIKeyMJPPBNGZPZGFCX-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.34
Rot. Bonds4

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

4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327270) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327270
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(C)COc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C17H17N3O4/c1-9(2)8-24-11-5-3-10(4-6-11)20-13(21)7-12-14(15(20)18)17(23)19-16(12)22/h3-7,9H,8,18H2,1-2H3,(H,19,22,23)
InChIKeyMJPPBNGZPZGFCX-UHFFFAOYSA-N
XLogP1.34
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.34
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-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329874
4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330326
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169329900
4-amino-5-[3-(difluoromethoxy)-4-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330756
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-(2-methyl-1-benzofuran-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327876
4-amino-5-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330737
4-amino-5-(1-methylindol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328611
4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328362
4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329378
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327270) is 4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CC(C)COc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1.
What is the InChIKey of 4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is MJPPBNGZPZGFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-9(2)8-24-11-5-3-10(4-6-11)20-13(21)7-12-14(15(20)18)17(23)19-16(12)22/h3-7,9H,8,18H2,1-2H3,(H,19,22,23).
What are the key properties of 4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 327.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).