(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide

C32H37N3O2 — CID 92688628

IUPAC(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)[C@@H](Cc3ccccc3)N3Cc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C32H37N3O2/c1-23-12-13-24(2)28(18-23)21-34-16-14-26(15-17-34)20-33-31(36)30(19-25-8-4-3-5-9-25)35-22-27-10-6-7-11-29(27)32(35)37/h3-13,18,26,30H,14-17,19-22H2,1-2H3,(H,33,36)/t30-/m1/s1
InChIKeyYRTQRXSWAGTTQL-SSEXGKCCSA-N
MW495.67 g/mol
LogP4.90
Rot. Bonds8

About (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide

(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (PubChem CID 92688628) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
PubChem CID92688628
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)[C@@H](Cc3ccccc3)N3Cc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C32H37N3O2/c1-23-12-13-24(2)28(18-23)21-34-16-14-26(15-17-34)20-33-31(36)30(19-25-8-4-3-5-9-25)35-22-27-10-6-7-11-29(27)32(35)37/h3-13,18,26,30H,14-17,19-22H2,1-2H3,(H,33,36)/t30-/m1/s1
InChIKeyYRTQRXSWAGTTQL-SSEXGKCCSA-N
XLogP4.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 92688478
(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688671
(2R)-N-(2,4-dimethylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688551
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
1-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 23609271
(2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688670
N-[2-(diethylamino)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905607
(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688621
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905878
1-(2,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609275
(2R)-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide
CID 92886577

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (CID 92688628) is (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is Cc1ccc(C)c(CN2CCC(CNC(=O)[C@@H](Cc3ccccc3)N3Cc4ccccc4C3=O)CC2)c1.
What is the InChIKey of (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The InChIKey is YRTQRXSWAGTTQL-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-23-12-13-24(2)28(18-23)21-34-16-14-26(15-17-34)20-33-31(36)30(19-25-8-4-3-5-9-25)35-22-27-10-6-7-11-29(27)32(35)37/h3-13,18,26,30H,14-17,19-22H2,1-2H3,(H,33,36)/t30-/m1/s1.
What are the key properties of (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide has a molecular weight of 495.67 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 92688628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).