N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide

C28H37N3O2 — CID 3623873

IUPACN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1ccc(CCN2C(=O)c3ccccc3C2C(=O)NCCCN2C(C)CCCC2C)cc1
InChIInChI=1S/C28H37N3O2/c1-20-12-14-23(15-13-20)16-19-31-26(24-10-4-5-11-25(24)28(31)33)27(32)29-17-7-18-30-21(2)8-6-9-22(30)3/h4-5,10-15,21-22,26H,6-9,16-19H2,1-3H3,(H,29,32)
InChIKeyDDABBRAFYDWQIP-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.50
Rot. Bonds8

About N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 3623873) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID3623873
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1ccc(CCN2C(=O)c3ccccc3C2C(=O)NCCCN2C(C)CCCC2C)cc1
InChIInChI=1S/C28H37N3O2/c1-20-12-14-23(15-13-20)16-19-31-26(24-10-4-5-11-25(24)28(31)33)27(32)29-17-7-18-30-21(2)8-6-9-22(30)3/h4-5,10-15,21-22,26H,6-9,16-19H2,1-3H3,(H,29,32)
InChIKeyDDABBRAFYDWQIP-UHFFFAOYSA-N
XLogP4.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide (CID 3623873) is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide is Cc1ccc(CCN2C(=O)c3ccccc3C2C(=O)NCCCN2C(C)CCCC2C)cc1.
What is the InChIKey of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is DDABBRAFYDWQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-20-12-14-23(15-13-20)16-19-31-26(24-10-4-5-11-25(24)28(31)33)27(32)29-17-7-18-30-21(2)8-6-9-22(30)3/h4-5,10-15,21-22,26H,6-9,16-19H2,1-3H3,(H,29,32).
What are the key properties of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2-[2-(4-methylphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 3623873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).