1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

C25H25N3O5 — CID 169330580

IUPAC1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESNc1c2c(cc(=O)n1-c1ccc(C(=O)OCC34CC5CC(CC(C5)C3)C4)cc1)C(=O)NC2=O
InChIInChI=1S/C25H25N3O5/c26-21-20-18(22(30)27-23(20)31)8-19(29)28(21)17-3-1-16(2-4-17)24(32)33-12-25-9-13-5-14(10-25)7-15(6-13)11-25/h1-4,8,13-15H,5-7,9-12,26H2,(H,27,30,31)
InChIKeyYYUHYZSLELBYFD-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.68
Rot. Bonds4

About 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (PubChem CID 169330580) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Name1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
PubChem CID169330580
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESNc1c2c(cc(=O)n1-c1ccc(C(=O)OCC34CC5CC(CC(C5)C3)C4)cc1)C(=O)NC2=O
InChIInChI=1S/C25H25N3O5/c26-21-20-18(22(30)27-23(20)31)8-19(29)28(21)17-3-1-16(2-4-17)24(32)33-12-25-9-13-5-14(10-25)7-15(6-13)11-25/h1-4,8,13-15H,5-7,9-12,26H2,(H,27,30,31)
InChIKeyYYUHYZSLELBYFD-UHFFFAOYSA-N
XLogP2.68
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.68
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

ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169331541
2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide
CID 169327846
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169329859
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 169328413
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330326
[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169329942
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide
CID 169327829
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate
CID 169329339
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The IUPAC name of 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (CID 169330580) is 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.
What is the SMILES notation for 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The canonical SMILES for 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is Nc1c2c(cc(=O)n1-c1ccc(C(=O)OCC34CC5CC(CC(C5)C3)C4)cc1)C(=O)NC2=O.
What is the InChIKey of 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The InChIKey is YYUHYZSLELBYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c26-21-20-18(22(30)27-23(20)31)8-19(29)28(21)17-3-1-16(2-4-17)24(32)33-12-25-9-13-5-14(10-25)7-15(6-13)11-25/h1-4,8,13-15H,5-7,9-12,26H2,(H,27,30,31).
What are the key properties of 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate has a molecular weight of 447.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 169330580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).