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

C16H15N3O5 — CID 169329378

IUPAC4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(CCO)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C16H15N3O5/c1-24-10-5-8(2-3-20)4-9(6-10)19-12(21)7-11-13(14(19)17)16(23)18-15(11)22/h4-7,20H,2-3,17H2,1H3,(H,18,22,23)
InChIKeyXEHAJGBHYVTCFQ-UHFFFAOYSA-N
MW329.31 g/mol
LogP-0.15
Rot. Bonds4

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

4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329378) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329378
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(CCO)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C16H15N3O5/c1-24-10-5-8(2-3-20)4-9(6-10)19-12(21)7-11-13(14(19)17)16(23)18-15(11)22/h4-7,20H,2-3,17H2,1H3,(H,18,22,23)
InChIKeyXEHAJGBHYVTCFQ-UHFFFAOYSA-N
XLogP-0.15
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169329900
4-amino-5-[2-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331377
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
4-amino-5-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-[4-[(4-fluorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329906

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329378) is 4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1cc(CCO)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is XEHAJGBHYVTCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-24-10-5-8(2-3-20)4-9(6-10)19-12(21)7-11-13(14(19)17)16(23)18-15(11)22/h4-7,20H,2-3,17H2,1H3,(H,18,22,23).
What are the key properties of 4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 329.31 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).