5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione

C21H21N3O4 — CID 4626153

IUPAC5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione
SMILESCC1CC(C)CN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1
InChIInChI=1S/C21H21N3O4/c1-13-8-14(2)12-22(11-13)18-9-16-17(10-19(18)24(27)28)21(26)23(20(16)25)15-6-4-3-5-7-15/h3-7,9-10,13-14H,8,11-12H2,1-2H3
InChIKeySSBKZXSCZRDXJG-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.88
Rot. Bonds3

About 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione

5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione (PubChem CID 4626153) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione
PubChem CID4626153
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione
SMILESCC1CC(C)CN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1
InChIInChI=1S/C21H21N3O4/c1-13-8-14(2)12-22(11-13)18-9-16-17(10-19(18)24(27)28)21(26)23(20(16)25)15-6-4-3-5-7-15/h3-7,9-10,13-14H,8,11-12H2,1-2H3
InChIKeySSBKZXSCZRDXJG-UHFFFAOYSA-N
XLogP3.88
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione (CID 4626153) is 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione is CC1CC(C)CN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione?
The InChIKey is SSBKZXSCZRDXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-8-14(2)12-22(11-13)18-9-16-17(10-19(18)24(27)28)21(26)23(20(16)25)15-6-4-3-5-7-15/h3-7,9-10,13-14H,8,11-12H2,1-2H3.
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione?
5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione has a molecular weight of 379.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 4626153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).