4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C76H60N12O16 — CID 139184598

IUPAC4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESO=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1
InChIInChI=1S/4C19H15N3O4/c4*23-15-10-9-14(17(24)21-15)22-18(25)12-7-4-8-13(16(12)19(22)26)20-11-5-2-1-3-6-11/h4*1-8,14,20H,9-10H2,(H,21,23,24)/t4*14-/m0000/s1
InChIKeyKLTOJRDNMUYCIS-YAUXWJNBSA-N
MW1397.38 g/mol
LogP7.33
Rot. Bonds12

About 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 139184598) has the molecular formula C76H60N12O16 and a molecular weight of 1397.38 g/mol. Its IUPAC name is 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
PubChem CID139184598
Molecular FormulaC76H60N12O16
Molecular Weight1397.38 g/mol
Exact Mass1396.43
IUPAC Name4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESO=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1
InChIInChI=1S/4C19H15N3O4/c4*23-15-10-9-14(17(24)21-15)22-18(25)12-7-4-8-13(16(12)19(22)26)20-11-5-2-1-3-6-11/h4*1-8,14,20H,9-10H2,(H,21,23,24)/t4*14-/m0000/s1
InChIKeyKLTOJRDNMUYCIS-YAUXWJNBSA-N
XLogP7.33
TPSA382.32 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001397.38
LogP ≤ 57.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 139184598) is 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The InChIKey is KLTOJRDNMUYCIS-YAUXWJNBSA-N. The full InChI is InChI=1S/4C19H15N3O4/c4*23-15-10-9-14(17(24)21-15)22-18(25)12-7-4-8-13(16(12)19(22)26)20-11-5-2-1-3-6-11/h4*1-8,14,20H,9-10H2,(H,21,23,24)/t4*14-/m0000/s1.
What are the key properties of 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 1397.38 g/mol, XLogP of 7.33, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 139184598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).