3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

C26H30N4O5 — CID 177175020

IUPAC3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
SMILESCCOc1ccc(CN2CCC(O)(c3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C26H30N4O5/c1-2-35-18-5-3-17(4-6-18)15-29-13-11-26(34,12-14-29)22-9-7-19-20(27-22)16-30(25(19)33)21-8-10-23(31)28-24(21)32/h3-7,9,21,34H,2,8,10-16H2,1H3,(H,28,31,32)
InChIKeyPSESHSKIFHSVGX-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.72
Rot. Bonds6

About 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 177175020) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
PubChem CID177175020
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
SMILESCCOc1ccc(CN2CCC(O)(c3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C26H30N4O5/c1-2-35-18-5-3-17(4-6-18)15-29-13-11-26(34,12-14-29)22-9-7-19-20(27-22)16-30(25(19)33)21-8-10-23(31)28-24(21)32/h3-7,9,21,34H,2,8,10-16H2,1H3,(H,28,31,32)
InChIKeyPSESHSKIFHSVGX-UHFFFAOYSA-N
XLogP1.72
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-hydroxy-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175125
4-[[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide
CID 177175099
3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175164
3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177174992
3-[2-[4-hydroxy-1-(quinolin-3-ylmethyl)piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175077
3-[2-[1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175008
3-[2-[(4R)-1-benzyl-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177018041
3-[2-[4-hydroxy-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175130
3-[2-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175048
3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175163
3-[2-[(4R)-4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177018242
3-[2-[4-hydroxy-1-[[(3R)-1-phenylpiperidin-3-yl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175093

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 177175020) is 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is CCOc1ccc(CN2CCC(O)(c3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.
What is the InChIKey of 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
The InChIKey is PSESHSKIFHSVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-2-35-18-5-3-17(4-6-18)15-29-13-11-26(34,12-14-29)22-9-7-19-20(27-22)16-30(25(19)33)21-8-10-23(31)28-24(21)32/h3-7,9,21,34H,2,8,10-16H2,1H3,(H,28,31,32).
What are the key properties of 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 478.55 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 177175020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).