2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione

C39H42ClN3O5 — CID 158227469

IUPAC2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione
SMILESNC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2.O=C(CCl)CC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2
InChIInChI=1S/C21H22ClNO3.C18H20N2O2/c22-11-15(24)10-21-7-12-5-13(8-21)18(14(6-12)9-21)23-19(25)16-3-1-2-4-17(16)20(23)26;19-18-7-10-5-11(8-18)15(12(6-10)9-18)20-16(21)13-3-1-2-4-14(13)17(20)22/h1-4,12-14,18H,5-11H2;1-4,10-12,15H,5-9,19H2
InChIKeyGDYWYRIVYMYLMQ-UHFFFAOYSA-N
MW668.23 g/mol
LogP5.86
Rot. Bonds5

About 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione

2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione (PubChem CID 158227469) has the molecular formula C39H42ClN3O5 and a molecular weight of 668.23 g/mol. Its IUPAC name is 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione
PubChem CID158227469
Molecular FormulaC39H42ClN3O5
Molecular Weight668.23 g/mol
Exact Mass667.28
IUPAC Name2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione
SMILESNC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2.O=C(CCl)CC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2
InChIInChI=1S/C21H22ClNO3.C18H20N2O2/c22-11-15(24)10-21-7-12-5-13(8-21)18(14(6-12)9-21)23-19(25)16-3-1-2-4-17(16)20(23)26;19-18-7-10-5-11(8-18)15(12(6-10)9-18)20-16(21)13-3-1-2-4-14(13)17(20)22/h1-4,12-14,18H,5-11H2;1-4,10-12,15H,5-9,19H2
InChIKeyGDYWYRIVYMYLMQ-UHFFFAOYSA-N
XLogP5.86
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.23
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione?
The IUPAC name of 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione (CID 158227469) is 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione?
The canonical SMILES for 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione is NC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2.O=C(CCl)CC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2.
What is the InChIKey of 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione?
The InChIKey is GDYWYRIVYMYLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3.C18H20N2O2/c22-11-15(24)10-21-7-12-5-13(8-21)18(14(6-12)9-21)23-19(25)16-3-1-2-4-17(16)20(23)26;19-18-7-10-5-11(8-18)15(12(6-10)9-18)20-16(21)13-3-1-2-4-14(13)17(20)22/h1-4,12-14,18H,5-11H2;1-4,10-12,15H,5-9,19H2.
What are the key properties of 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione?
2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione has a molecular weight of 668.23 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-adamantyl)isoindole-1,3-dione;2-[5-(3-chloro-2-oxopropyl)-2-adamantyl]isoindole-1,3-dione is sourced from PubChem (CID 158227469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).