1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

C22H22N4O5 — CID 507754

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ccn(O)c2ncc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c1-2
InChIInChI=1S/C22H22N4O5/c1-14-13-24(21(28)15-6-4-3-5-7-15)10-11-25(14)22(29)19(27)16-12-23-20-18(16)17(31-2)8-9-26(20)30/h3-9,12,14,30H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyXBLGORRZVZVTQF-CQSZACIVSA-N
MW422.44 g/mol
LogP1.79
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 507754) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID507754
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ccn(O)c2ncc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c1-2
InChIInChI=1S/C22H22N4O5/c1-14-13-24(21(28)15-6-4-3-5-7-15)10-11-25(14)22(29)19(27)16-12-23-20-18(16)17(31-2)8-9-26(20)30/h3-9,12,14,30H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyXBLGORRZVZVTQF-CQSZACIVSA-N
XLogP1.79
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

Bms-378806
CID 5495818
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-, (2S)-
CID 5495819
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-
CID 5495820
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 68083605
N-(6-methoxy-3-pyridinyl)-2-oxo-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 127039654
2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methoxy-3-pyridinyl)-2-oxoacetamide
CID 127039655
1-[4-[fluoro(phenyl)methylene]-1-piperidyl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5279820
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 5495821
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810769
[1-(3-Methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811115
2-Ethyl-4-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1-methylpiperazine
CID 45187011
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-oxido-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]ethane-1,2-dione
CID 507478

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (CID 507754) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is COc1ccn(O)c2ncc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c1-2.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is XBLGORRZVZVTQF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-14-13-24(21(28)15-6-4-3-5-7-15)10-11-25(14)22(29)19(27)16-12-23-20-18(16)17(31-2)8-9-26(20)30/h3-9,12,14,30H,10-11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 422.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 507754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).