2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C33H42N4O3 — CID 166701480

IUPAC2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(CCCCN3CCC(C#N)(c4c(C)cc(C)cc4C)CC3)cccc2C1=O
InChIInChI=1S/C33H42N4O3/c1-23-19-24(2)30(25(3)20-23)33(22-34)13-16-36(17-14-33)15-6-5-9-26-10-7-11-27-28(26)21-37(32(27)40)29(12-8-18-38)31(39)35-4/h7,10-11,18-20,29H,5-6,8-9,12-17,21H2,1-4H3,(H,35,39)
InChIKeyLDFNTAIPRLYZCR-UHFFFAOYSA-N
MW542.72 g/mol
LogP4.54
Rot. Bonds11

About 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166701480) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID166701480
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(CCCCN3CCC(C#N)(c4c(C)cc(C)cc4C)CC3)cccc2C1=O
InChIInChI=1S/C33H42N4O3/c1-23-19-24(2)30(25(3)20-23)33(22-34)13-16-36(17-14-33)15-6-5-9-26-10-7-11-27-28(26)21-37(32(27)40)29(12-8-18-38)31(39)35-4/h7,10-11,18-20,29H,5-6,8-9,12-17,21H2,1-4H3,(H,35,39)
InChIKeyLDFNTAIPRLYZCR-UHFFFAOYSA-N
XLogP4.54
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166701480) is 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(CCCCN3CCC(C#N)(c4c(C)cc(C)cc4C)CC3)cccc2C1=O.
What is the InChIKey of 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is LDFNTAIPRLYZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-23-19-24(2)30(25(3)20-23)33(22-34)13-16-36(17-14-33)15-6-5-9-26-10-7-11-27-28(26)21-37(32(27)40)29(12-8-18-38)31(39)35-4/h7,10-11,18-20,29H,5-6,8-9,12-17,21H2,1-4H3,(H,35,39).
What are the key properties of 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 542.72 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166701480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).