(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

C23H26N4O5 — CID 169331541

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)CC(C)(C)N1
InChIInChI=1S/C23H26N4O5/c1-22(2)10-14(11-23(3,4)26-22)32-21(31)12-5-7-13(8-6-12)27-16(28)9-15-17(18(27)24)20(30)25-19(15)29/h5-9,14,26H,10-11,24H2,1-4H3,(H,25,29,30)
InChIKeyVEFLPQVBMXTDFD-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.77
Rot. Bonds3

About (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (PubChem CID 169331541) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
PubChem CID169331541
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)CC(C)(C)N1
InChIInChI=1S/C23H26N4O5/c1-22(2)10-14(11-23(3,4)26-22)32-21(31)12-5-7-13(8-6-12)27-16(28)9-15-17(18(27)24)20(30)25-19(15)29/h5-9,14,26H,10-11,24H2,1-4H3,(H,25,29,30)
InChIKeyVEFLPQVBMXTDFD-UHFFFAOYSA-N
XLogP1.77
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (CID 169331541) is (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is CC1(C)CC(OC(=O)c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The InChIKey is VEFLPQVBMXTDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-22(2)10-14(11-23(3,4)26-22)32-21(31)12-5-7-13(8-6-12)27-16(28)9-15-17(18(27)24)20(30)25-19(15)29/h5-9,14,26H,10-11,24H2,1-4H3,(H,25,29,30).
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate has a molecular weight of 438.48 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 169331541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).