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

C21H15N3O6 — CID 169330341

IUPACbenzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate
SMILESNc1c2c(cc(=O)n1-c1ccc(C(=O)OCc3ccccc3)c(O)c1)C(=O)NC2=O
InChIInChI=1S/C21H15N3O6/c22-18-17-14(19(27)23-20(17)28)9-16(26)24(18)12-6-7-13(15(25)8-12)21(29)30-10-11-4-2-1-3-5-11/h1-9,25H,10,22H2,(H,23,27,28)
InChIKeyJAJSURPFJGTOFF-UHFFFAOYSA-N
MW405.37 g/mol
LogP1.37
Rot. Bonds4

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

benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate (PubChem CID 169330341) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate.

Molecular Properties

Compound Namebenzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate
PubChem CID169330341
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Namebenzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate
SMILESNc1c2c(cc(=O)n1-c1ccc(C(=O)OCc3ccccc3)c(O)c1)C(=O)NC2=O
InChIInChI=1S/C21H15N3O6/c22-18-17-14(19(27)23-20(17)28)9-16(26)24(18)12-6-7-13(15(25)8-12)21(29)30-10-11-4-2-1-3-5-11/h1-9,25H,10,22H2,(H,23,27,28)
InChIKeyJAJSURPFJGTOFF-UHFFFAOYSA-N
XLogP1.37
TPSA140.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.37
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 benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate?
The IUPAC name of benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate (CID 169330341) is benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate.
What is the SMILES notation for benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate?
The canonical SMILES for benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate is Nc1c2c(cc(=O)n1-c1ccc(C(=O)OCc3ccccc3)c(O)c1)C(=O)NC2=O.
What is the InChIKey of benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate?
The InChIKey is JAJSURPFJGTOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c22-18-17-14(19(27)23-20(17)28)9-16(26)24(18)12-6-7-13(15(25)8-12)21(29)30-10-11-4-2-1-3-5-11/h1-9,25H,10,22H2,(H,23,27,28).
What are the key properties of benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate?
benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate has a molecular weight of 405.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate is sourced from PubChem (CID 169330341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).