5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid

C19H20N2O5 — CID 7431149

IUPAC5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C19H20N2O5/c22-17-13-3-1-2-4-14(13)18(23)21(17)12-5-6-16(15(11-12)19(24)25)20-7-9-26-10-8-20/h1-2,5-6,11,13-14H,3-4,7-10H2,(H,24,25)/t13-,14+
InChIKeyJTTODWCUHPAYRC-OKILXGFUSA-N
MW356.38 g/mol
LogP1.68
Rot. Bonds3

About 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid

5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid (PubChem CID 7431149) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid
PubChem CID7431149
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C19H20N2O5/c22-17-13-3-1-2-4-14(13)18(23)21(17)12-5-6-16(15(11-12)19(24)25)20-7-9-26-10-8-20/h1-2,5-6,11,13-14H,3-4,7-10H2,(H,24,25)/t13-,14+
InChIKeyJTTODWCUHPAYRC-OKILXGFUSA-N
XLogP1.68
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid (CID 7431149) is 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)ccc1N1CCOCC1.
What is the InChIKey of 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid?
The InChIKey is JTTODWCUHPAYRC-OKILXGFUSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-17-13-3-1-2-4-14(13)18(23)21(17)12-5-6-16(15(11-12)19(24)25)20-7-9-26-10-8-20/h1-2,5-6,11,13-14H,3-4,7-10H2,(H,24,25)/t13-,14+.
What are the key properties of 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid?
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid has a molecular weight of 356.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 7431149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).