5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid

C21H21N3O4 — CID 3135667

IUPAC5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3CCCCC3C2=O)ccc1NCc1cccnc1
InChIInChI=1S/C21H21N3O4/c25-19-15-5-1-2-6-16(15)20(26)24(19)14-7-8-18(17(10-14)21(27)28)23-12-13-4-3-9-22-11-13/h3-4,7-11,15-16,23H,1-2,5-6,12H2,(H,27,28)
InChIKeyYSVFQQVCMPLENU-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.07
Rot. Bonds5

About 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid

5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid (PubChem CID 3135667) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid
PubChem CID3135667
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3CCCCC3C2=O)ccc1NCc1cccnc1
InChIInChI=1S/C21H21N3O4/c25-19-15-5-1-2-6-16(15)20(26)24(19)14-7-8-18(17(10-14)21(27)28)23-12-13-4-3-9-22-11-13/h3-4,7-11,15-16,23H,1-2,5-6,12H2,(H,27,28)
InChIKeyYSVFQQVCMPLENU-UHFFFAOYSA-N
XLogP3.07
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid?
The IUPAC name of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid (CID 3135667) is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid is O=C(O)c1cc(N2C(=O)C3CCCCC3C2=O)ccc1NCc1cccnc1.
What is the InChIKey of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid?
The InChIKey is YSVFQQVCMPLENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-19-15-5-1-2-6-16(15)20(26)24(19)14-7-8-18(17(10-14)21(27)28)23-12-13-4-3-9-22-11-13/h3-4,7-11,15-16,23H,1-2,5-6,12H2,(H,27,28).
What are the key properties of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid?
5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-(pyridin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 3135667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).