1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C26H23N5O4 — CID 5280254

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H23N5O4/c1-35-21-9-5-8-20(29-21)18-10-11-27-23-19(16-28-22(18)23)24(32)26(34)31-14-12-30(13-15-31)25(33)17-6-3-2-4-7-17/h2-11,16,28H,12-15H2,1H3
InChIKeyDVVHTTHAOYCVRL-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.80
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280254) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280254
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H23N5O4/c1-35-21-9-5-8-20(29-21)18-10-11-27-23-19(16-28-22(18)23)24(32)26(34)31-14-12-30(13-15-31)25(33)17-6-3-2-4-7-17/h2-11,16,28H,12-15H2,1H3
InChIKeyDVVHTTHAOYCVRL-UHFFFAOYSA-N
XLogP2.80
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.80
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-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729291
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
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 58270141
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde
CID 161289357
1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59113457
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
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-hydroxy-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboximidamide
CID 136626172
1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 142160195
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 67478525

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 5280254) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is COc1cccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is DVVHTTHAOYCVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-35-21-9-5-8-20(29-21)18-10-11-27-23-19(16-28-22(18)23)24(32)26(34)31-14-12-30(13-15-31)25(33)17-6-3-2-4-7-17/h2-11,16,28H,12-15H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 469.50 g/mol, XLogP of 2.80, 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-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).