2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane

C20H30IN3O2 — CID 167657578

IUPAC2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane
SMILESCC1CCCC(C)N1CCCN1Cc2cccc(C(N)=O)c2C1=O.CI
InChIInChI=1S/C19H27N3O2.CH3I/c1-13-6-3-7-14(2)22(13)11-5-10-21-12-15-8-4-9-16(18(20)23)17(15)19(21)24;1-2/h4,8-9,13-14H,3,5-7,10-12H2,1-2H3,(H2,20,23);1H3
InChIKeyRMGKQQUPHCHHLE-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.45
Rot. Bonds5

About 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane

2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane (PubChem CID 167657578) has the molecular formula C20H30IN3O2 and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane.

Molecular Properties

Compound Name2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane
PubChem CID167657578
Molecular FormulaC20H30IN3O2
Molecular Weight471.38 g/mol
Exact Mass471.14
IUPAC Name2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane
SMILESCC1CCCC(C)N1CCCN1Cc2cccc(C(N)=O)c2C1=O.CI
InChIInChI=1S/C19H27N3O2.CH3I/c1-13-6-3-7-14(2)22(13)11-5-10-21-12-15-8-4-9-16(18(20)23)17(15)19(21)24;1-2/h4,8-9,13-14H,3,5-7,10-12H2,1-2H3,(H2,20,23);1H3
InChIKeyRMGKQQUPHCHHLE-UHFFFAOYSA-N
XLogP3.45
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane?
The IUPAC name of 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane (CID 167657578) is 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane.
What is the SMILES notation for 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane?
The canonical SMILES for 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane is CC1CCCC(C)N1CCCN1Cc2cccc(C(N)=O)c2C1=O.CI.
What is the InChIKey of 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane?
The InChIKey is RMGKQQUPHCHHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.CH3I/c1-13-6-3-7-14(2)22(13)11-5-10-21-12-15-8-4-9-16(18(20)23)17(15)19(21)24;1-2/h4,8-9,13-14H,3,5-7,10-12H2,1-2H3,(H2,20,23);1H3.
What are the key properties of 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane?
2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane has a molecular weight of 471.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane is sourced from PubChem (CID 167657578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).