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

C18H13N3O4 — CID 169329605

IUPAC4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc3ccccc3cc1CO)C(=O)NC2=O
InChIInChI=1S/C18H13N3O4/c19-16-15-12(17(24)20-18(15)25)7-14(23)21(16)13-6-10-4-2-1-3-9(10)5-11(13)8-22/h1-7,22H,8,19H2,(H,20,24,25)
InChIKeyZZWIGZOTPRTBPI-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.95
Rot. Bonds2

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

4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329605) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329605
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc3ccccc3cc1CO)C(=O)NC2=O
InChIInChI=1S/C18H13N3O4/c19-16-15-12(17(24)20-18(15)25)7-14(23)21(16)13-6-10-4-2-1-3-9(10)5-11(13)8-22/h1-7,22H,8,19H2,(H,20,24,25)
InChIKeyZZWIGZOTPRTBPI-UHFFFAOYSA-N
XLogP0.95
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.95
H-Bond Donors ≤ 53
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-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329605) is 4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc3ccccc3cc1CO)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is ZZWIGZOTPRTBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c19-16-15-12(17(24)20-18(15)25)7-14(23)21(16)13-6-10-4-2-1-3-9(10)5-11(13)8-22/h1-7,22H,8,19H2,(H,20,24,25).
What are the key properties of 4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 335.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).