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

C25H27N3O5 — CID 169329827

IUPAC5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C25H27N3O5/c1-32-18-7-16(25-9-12-3-13(10-25)5-14(4-12)11-25)17(8-19(18)33-2)28-20(29)6-15-21(22(28)26)24(31)27-23(15)30/h6-8,12-14H,3-5,9-11,26H2,1-2H3,(H,27,30,31)
InChIKeyKROXNUPZQBMHCR-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.79
Rot. Bonds4

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

5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329827) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329827
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C25H27N3O5/c1-32-18-7-16(25-9-12-3-13(10-25)5-14(4-12)11-25)17(8-19(18)33-2)28-20(29)6-15-21(22(28)26)24(31)27-23(15)30/h6-8,12-14H,3-5,9-11,26H2,1-2H3,(H,27,30,31)
InChIKeyKROXNUPZQBMHCR-UHFFFAOYSA-N
XLogP2.79
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329567
5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330653
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327474
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid
CID 169327113
methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate
CID 169331357
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-methoxybenzamide
CID 169327765
4-amino-5-(8-methoxy-2-methylquinolin-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327501

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329827) is 5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione is COc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of 5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is KROXNUPZQBMHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-32-18-7-16(25-9-12-3-13(10-25)5-14(4-12)11-25)17(8-19(18)33-2)28-20(29)6-15-21(22(28)26)24(31)27-23(15)30/h6-8,12-14H,3-5,9-11,26H2,1-2H3,(H,27,30,31).
What are the key properties of 5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione?
5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 449.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).