1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione

C22H22N4O5 — CID 53388165

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione
SMILESCOc1ncc(OC)c2c([14C](=O)[14C](=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3/i19+2,22+2
InChIKeyDBPMWRYLTBNCCE-KCYYEGOMSA-N
MW426.43 g/mol
LogP1.75
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione (PubChem CID 53388165) has the molecular formula C22H22N4O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione
PubChem CID53388165
Molecular FormulaC22H22N4O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione
SMILESCOc1ncc(OC)c2c([14C](=O)[14C](=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3/i19+2,22+2
InChIKeyDBPMWRYLTBNCCE-KCYYEGOMSA-N
XLogP1.75
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 15955293
2-(4-benzoylpiperazin-1-yl)-2-hydroxy-1-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethanone
CID 163943314
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-hydroxy-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboximidamide
CID 136626172
1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 71199082
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methoxyphenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
CID 5279874
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 6321193
1-(4-benzoylpiperazin-1-yl)-2-hydroxy-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone
CID 91507552
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 68901084
1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 162144068
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958756
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione
CID 5279926
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione (CID 53388165) is 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione is COc1ncc(OC)c2c([14C](=O)[14C](=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione?
The InChIKey is DBPMWRYLTBNCCE-KCYYEGOMSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3/i19+2,22+2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione has a molecular weight of 426.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)(1,2-14C2)ethane-1,2-dione is sourced from PubChem (CID 53388165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).