N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

C27H32N2O7 — CID 26358738

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
SMILESCOCCN1C(=O)C[C@@](CC(=O)N(C)[C@H](C)c2ccc3c(c2)OCCO3)(c2cccc(OC)c2)C1=O
InChIInChI=1S/C27H32N2O7/c1-18(19-8-9-22-23(14-19)36-13-12-35-22)28(2)24(30)16-27(20-6-5-7-21(15-20)34-4)17-25(31)29(26(27)32)10-11-33-3/h5-9,14-15,18H,10-13,16-17H2,1-4H3/t18-,27+/m1/s1
InChIKeySHYKVXVHXXDFMY-CLYVBNDRSA-N
MW496.56 g/mol
LogP2.72
Rot. Bonds9

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide (PubChem CID 26358738) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
PubChem CID26358738
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
SMILESCOCCN1C(=O)C[C@@](CC(=O)N(C)[C@H](C)c2ccc3c(c2)OCCO3)(c2cccc(OC)c2)C1=O
InChIInChI=1S/C27H32N2O7/c1-18(19-8-9-22-23(14-19)36-13-12-35-22)28(2)24(30)16-27(20-6-5-7-21(15-20)34-4)17-25(31)29(26(27)32)10-11-33-3/h5-9,14-15,18H,10-13,16-17H2,1-4H3/t18-,27+/m1/s1
InChIKeySHYKVXVHXXDFMY-CLYVBNDRSA-N
XLogP2.72
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 118760256
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 45193467
(3R)-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 42464097
2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 42438277
2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 26354778
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 42343612
(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 98585073
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118756752
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-N-propan-2-ylacetamide
CID 45181634
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 45198301

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide (CID 26358738) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide is COCCN1C(=O)C[C@@](CC(=O)N(C)[C@H](C)c2ccc3c(c2)OCCO3)(c2cccc(OC)c2)C1=O.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is SHYKVXVHXXDFMY-CLYVBNDRSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-18(19-8-9-22-23(14-19)36-13-12-35-22)28(2)24(30)16-27(20-6-5-7-21(15-20)34-4)17-25(31)29(26(27)32)10-11-33-3/h5-9,14-15,18H,10-13,16-17H2,1-4H3/t18-,27+/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 496.56 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 26358738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).