(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

C28H32N2O6 — CID 42407469

IUPAC(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
SMILESCOCC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C28H32N2O6/c1-34-14-12-22-9-5-6-13-29(22)25(31)16-28(21-7-3-2-4-8-21)17-26(32)30(27(28)33)18-20-10-11-23-24(15-20)36-19-35-23/h2-4,7-8,10-11,15,22H,5-6,9,12-14,16-19H2,1H3/t22-,28-/m1/s1
InChIKeyBRDJVOLOYPZMPT-SKCUWOTOSA-N
MW492.57 g/mol
LogP3.42
Rot. Bonds8

About (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione (PubChem CID 42407469) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
PubChem CID42407469
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
SMILESCOCC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C28H32N2O6/c1-34-14-12-22-9-5-6-13-29(22)25(31)16-28(21-7-3-2-4-8-21)17-26(32)30(27(28)33)18-20-10-11-23-24(15-20)36-19-35-23/h2-4,7-8,10-11,15,22H,5-6,9,12-14,16-19H2,1H3/t22-,28-/m1/s1
InChIKeyBRDJVOLOYPZMPT-SKCUWOTOSA-N
XLogP3.42
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42380351
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
CID 45182493
ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate
CID 42345198
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 45193467
(3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42168504
(3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 42318183
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
CID 42360454
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
(3S)-3-[2-[(2S)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 42429801
2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone
CID 19034041
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
CID 45234351
(3R)-3-[2-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483374

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione (CID 42407469) is (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione is COCC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
The InChIKey is BRDJVOLOYPZMPT-SKCUWOTOSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-34-14-12-22-9-5-6-13-29(22)25(31)16-28(21-7-3-2-4-8-21)17-26(32)30(27(28)33)18-20-10-11-23-24(15-20)36-19-35-23/h2-4,7-8,10-11,15,22H,5-6,9,12-14,16-19H2,1H3/t22-,28-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione has a molecular weight of 492.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 42407469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).