N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide

C24H32N2O6 — CID 55654259

IUPACN-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C24H32N2O6/c1-14(2)11-19(26-23(29)16-7-5-6-8-17(16)24(26)30)22(28)25-13-20(27)18-12-15(31-3)9-10-21(18)32-4/h5-6,9-10,12,14,16-17,19-20,27H,7-8,11,13H2,1-4H3,(H,25,28)
InChIKeyZTPIMLLDKXJLCJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.22
Rot. Bonds9

About N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide

N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide (PubChem CID 55654259) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
PubChem CID55654259
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC NameN-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C24H32N2O6/c1-14(2)11-19(26-23(29)16-7-5-6-8-17(16)24(26)30)22(28)25-13-20(27)18-12-15(31-3)9-10-21(18)32-4/h5-6,9-10,12,14,16-17,19-20,27H,7-8,11,13H2,1-4H3,(H,25,28)
InChIKeyZTPIMLLDKXJLCJ-UHFFFAOYSA-N
XLogP2.22
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
CID 42988248
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
CID 129420072
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
CID 119287235
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 24681315
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-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738
(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
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 98401781
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55654201
2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 139669776

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide (CID 55654259) is N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide is COc1ccc(OC)c(C(O)CNC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The InChIKey is ZTPIMLLDKXJLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-14(2)11-19(26-23(29)16-7-5-6-8-17(16)24(26)30)22(28)25-13-20(27)18-12-15(31-3)9-10-21(18)32-4/h5-6,9-10,12,14,16-17,19-20,27H,7-8,11,13H2,1-4H3,(H,25,28).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide has a molecular weight of 444.53 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 55654259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).