5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione

C24H25N3O3 — CID 169330653

IUPAC5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C24H25N3O3/c1-12-2-3-16(24-9-13-4-14(10-24)6-15(5-13)11-24)7-18(12)27-19(28)8-17-20(21(27)25)23(30)26-22(17)29/h2-3,7-8,13-15H,4-6,9-11,25H2,1H3,(H,26,29,30)
InChIKeyZEUBUKAEDYFCJM-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.08
Rot. Bonds2

About 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione

5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330653) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330653
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C24H25N3O3/c1-12-2-3-16(24-9-13-4-14(10-24)6-15(5-13)11-24)7-18(12)27-19(28)8-17-20(21(27)25)23(30)26-22(17)29/h2-3,7-8,13-15H,4-6,9-11,25H2,1H3,(H,26,29,30)
InChIKeyZEUBUKAEDYFCJM-UHFFFAOYSA-N
XLogP3.08
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329827
4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331055
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide
CID 169327712
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]propanamide
CID 169327795
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide
CID 169327714
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-(2-fluoro-5-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330634
4-amino-5-(8-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330230
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]-2-methoxyacetamide
CID 169329823
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330653) is 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is ZEUBUKAEDYFCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-12-2-3-16(24-9-13-4-14(10-24)6-15(5-13)11-24)7-18(12)27-19(28)8-17-20(21(27)25)23(30)26-22(17)29/h2-3,7-8,13-15H,4-6,9-11,25H2,1H3,(H,26,29,30).
What are the key properties of 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 403.48 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).