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

C27H27N5O4 — CID 177175077

IUPAC3-[2-[4-hydroxy-1-(quinolin-3-ylmethyl)piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3nc(C4(O)CCN(Cc5cnc6ccccc6c5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H27N5O4/c33-24-8-6-22(25(34)30-24)32-16-21-19(26(32)35)5-7-23(29-21)27(36)9-11-31(12-10-27)15-17-13-18-3-1-2-4-20(18)28-14-17/h1-5,7,13-14,22,36H,6,8-12,15-16H2,(H,30,33,34)
InChIKeyZKVXBGHDGAPKEA-UHFFFAOYSA-N
MW485.54 g/mol
LogP1.87
Rot. Bonds4

About 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

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 (PubChem CID 177175077) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-[4-hydroxy-1-(quinolin-3-ylmethyl)piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
PubChem CID177175077
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name3-[2-[4-hydroxy-1-(quinolin-3-ylmethyl)piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3nc(C4(O)CCN(Cc5cnc6ccccc6c5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H27N5O4/c33-24-8-6-22(25(34)30-24)32-16-21-19(26(32)35)5-7-23(29-21)27(36)9-11-31(12-10-27)15-17-13-18-3-1-2-4-20(18)28-14-17/h1-5,7,13-14,22,36H,6,8-12,15-16H2,(H,30,33,34)
InChIKeyZKVXBGHDGAPKEA-UHFFFAOYSA-N
XLogP1.87
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.87
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-[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-[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-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175125
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
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
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-[(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-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]piperidine-2,6-dione
CID 177175127
3-[3-oxo-6-[(3R)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708311

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2Cc3nc(C4(O)CCN(Cc5cnc6ccccc6c5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is ZKVXBGHDGAPKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c33-24-8-6-22(25(34)30-24)32-16-21-19(26(32)35)5-7-23(29-21)27(36)9-11-31(12-10-27)15-17-13-18-3-1-2-4-20(18)28-14-17/h1-5,7,13-14,22,36H,6,8-12,15-16H2,(H,30,33,34).
What are the key properties of 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?
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 has a molecular weight of 485.54 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177175077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).