2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide

C22H28N2O3 — CID 78788562

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
SMILESCc1ccccc1CNC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H28N2O3/c1-14(2)12-19(20(25)23-13-16-9-5-4-8-15(16)3)24-21(26)17-10-6-7-11-18(17)22(24)27/h4-9,14,17-19H,10-13H2,1-3H3,(H,23,25)
InChIKeyJZISDQCXIJBDSZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.98
Rot. Bonds6

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide (PubChem CID 78788562) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
PubChem CID78788562
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
SMILESCc1ccccc1CNC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H28N2O3/c1-14(2)12-19(20(25)23-13-16-9-5-4-8-15(16)3)24-21(26)17-10-6-7-11-18(17)22(24)27/h4-9,14,17-19H,10-13H2,1-3H3,(H,23,25)
InChIKeyJZISDQCXIJBDSZ-UHFFFAOYSA-N
XLogP2.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 98401781
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 51513658
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 124732965
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43002459
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 55389161
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methylpentyl)pentanamide
CID 32613771
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
CID 75395632
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-4-methylpentanamide
CID 43046324
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 24681315
N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 55548402

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide (CID 78788562) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide is Cc1ccccc1CNC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide?
The InChIKey is JZISDQCXIJBDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14(2)12-19(20(25)23-13-16-9-5-4-8-15(16)3)24-21(26)17-10-6-7-11-18(17)22(24)27/h4-9,14,17-19H,10-13H2,1-3H3,(H,23,25).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide has a molecular weight of 368.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide is sourced from PubChem (CID 78788562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).