2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C28H33ClN4O4 — CID 166701164

IUPAC2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCCN(CCOc1cccc2c1CN(C(CCC=O)C(=O)NC)C2=O)CC[C@@H](C#N)c1ccccc1Cl
InChIInChI=1S/C28H33ClN4O4/c1-3-32(14-13-20(18-30)21-8-4-5-10-24(21)29)15-17-37-26-12-6-9-22-23(26)19-33(28(22)36)25(11-7-16-34)27(35)31-2/h4-6,8-10,12,16,20,25H,3,7,11,13-15,17,19H2,1-2H3,(H,31,35)/t20-,25?/m0/s1
InChIKeyLZUCNDLCCMJKPY-JINQPTGOSA-N
MW525.05 g/mol
LogP3.79
Rot. Bonds14

About 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166701164) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID166701164
Molecular FormulaC28H33ClN4O4
Molecular Weight525.05 g/mol
Exact Mass524.22
IUPAC Name2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCCN(CCOc1cccc2c1CN(C(CCC=O)C(=O)NC)C2=O)CC[C@@H](C#N)c1ccccc1Cl
InChIInChI=1S/C28H33ClN4O4/c1-3-32(14-13-20(18-30)21-8-4-5-10-24(21)29)15-17-37-26-12-6-9-22-23(26)19-33(28(22)36)25(11-7-16-34)27(35)31-2/h4-6,8-10,12,16,20,25H,3,7,11,13-15,17,19H2,1-2H3,(H,31,35)/t20-,25?/m0/s1
InChIKeyLZUCNDLCCMJKPY-JINQPTGOSA-N
XLogP3.79
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166701164) is 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CCN(CCOc1cccc2c1CN(C(CCC=O)C(=O)NC)C2=O)CC[C@@H](C#N)c1ccccc1Cl.
What is the InChIKey of 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is LZUCNDLCCMJKPY-JINQPTGOSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-3-32(14-13-20(18-30)21-8-4-5-10-24(21)29)15-17-37-26-12-6-9-22-23(26)19-33(28(22)36)25(11-7-16-34)27(35)31-2/h4-6,8-10,12,16,20,25H,3,7,11,13-15,17,19H2,1-2H3,(H,31,35)/t20-,25?/m0/s1.
What are the key properties of 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 525.05 g/mol, XLogP of 3.79, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166701164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).