1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C24H26N4O6 — CID 163572006

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCCOc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2CO
InChIInChI=1S/C24H26N4O6/c1-3-34-18-13-25-22(33-2)20-19(18)17(14-28(20)15-29)21(30)24(32)27-11-9-26(10-12-27)23(31)16-7-5-4-6-8-16/h4-8,13-14,29H,3,9-12,15H2,1-2H3
InChIKeyGAEHERLCERCHQB-UHFFFAOYSA-N
MW466.49 g/mol
LogP1.56
Rot. Bonds7

About 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 163572006) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID163572006
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCCOc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2CO
InChIInChI=1S/C24H26N4O6/c1-3-34-18-13-25-22(33-2)20-19(18)17(14-28(20)15-29)21(30)24(32)27-11-9-26(10-12-27)23(31)16-7-5-4-6-8-16/h4-8,13-14,29H,3,9-12,15H2,1-2H3
InChIKeyGAEHERLCERCHQB-UHFFFAOYSA-N
XLogP1.56
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate
CID 71132478
magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)
CID 11636649
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methoxy-methylphosphinic acid;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate;methane;(2S)-2-methylheptanoate
CID 160918238
1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
CID 506420
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione
CID 506438
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[4-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958774
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
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-hydroxy-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboximidamide
CID 136626172
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde
CID 163682365
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-[4-methoxy-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958728
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 163572006) is 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CCOc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2CO.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is GAEHERLCERCHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-3-34-18-13-25-22(33-2)20-19(18)17(14-28(20)15-29)21(30)24(32)27-11-9-26(10-12-27)23(31)16-7-5-4-6-8-16/h4-8,13-14,29H,3,9-12,15H2,1-2H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 466.49 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 163572006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).