(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

C26H24N4O5 — CID 42360454

IUPAC(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
SMILESO=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C26H24N4O5/c31-23(29-9-8-20-18(15-29)13-27-28-20)11-26(19-4-2-1-3-5-19)12-24(32)30(25(26)33)14-17-6-7-21-22(10-17)35-16-34-21/h1-7,10,13H,8-9,11-12,14-16H2,(H,27,28)/t26-/m0/s1
InChIKeyPRYQPLYGGVFLJZ-SANMLTNESA-N
MW472.50 g/mol
LogP2.31
Rot. Bonds5

About (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

(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 (PubChem CID 42360454) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42360454
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name(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
SMILESO=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C26H24N4O5/c31-23(29-9-8-20-18(15-29)13-27-28-20)11-26(19-4-2-1-3-5-19)12-24(32)30(25(26)33)14-17-6-7-21-22(10-17)35-16-34-21/h1-7,10,13H,8-9,11-12,14-16H2,(H,27,28)/t26-/m0/s1
InChIKeyPRYQPLYGGVFLJZ-SANMLTNESA-N
XLogP2.31
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42380351
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
(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
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
CID 45234351
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 86859832
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45178737

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of (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?
The InChIKey is PRYQPLYGGVFLJZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H24N4O5/c31-23(29-9-8-20-18(15-29)13-27-28-20)11-26(19-4-2-1-3-5-19)12-24(32)30(25(26)33)14-17-6-7-21-22(10-17)35-16-34-21/h1-7,10,13H,8-9,11-12,14-16H2,(H,27,28)/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42360454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).