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

C24H32N2O5 — CID 42987476

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
SMILESCOc1cccc(CN(C)C(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c1OC
InChIInChI=1S/C24H32N2O5/c1-15(2)13-19(26-22(27)17-10-6-7-11-18(17)23(26)28)24(29)25(3)14-16-9-8-12-20(30-4)21(16)31-5/h6-9,12,15,17-19H,10-11,13-14H2,1-5H3
InChIKeyUATQFBSLAVYBMT-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.03
Rot. Bonds8

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

N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide (PubChem CID 42987476) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
PubChem CID42987476
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
SMILESCOc1cccc(CN(C)C(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c1OC
InChIInChI=1S/C24H32N2O5/c1-15(2)13-19(26-22(27)17-10-6-7-11-18(17)23(26)28)24(29)25(3)14-16-9-8-12-20(30-4)21(16)31-5/h6-9,12,15,17-19H,10-11,13-14H2,1-5H3
InChIKeyUATQFBSLAVYBMT-UHFFFAOYSA-N
XLogP3.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 27835771
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 79024645
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 62856311
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 41038343
5-amino-N-[(2,3-dimethoxyphenyl)methyl]-N,2-dimethylpentanamide
CID 104684287
(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-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
CID 129420072
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide
CID 51950156
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 55654259
(2S)-2-amino-N-[(2-methoxyphenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 119681273
N-[(2,3-dimethoxyphenyl)methyl]-N,3,5-trimethylbenzamide
CID 7936275
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 41078928

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide (CID 42987476) is N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide is COc1cccc(CN(C)C(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
The InChIKey is UATQFBSLAVYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-15(2)13-19(26-22(27)17-10-6-7-11-18(17)23(26)28)24(29)25(3)14-16-9-8-12-20(30-4)21(16)31-5/h6-9,12,15,17-19H,10-11,13-14H2,1-5H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide has a molecular weight of 428.53 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide is sourced from PubChem (CID 42987476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).