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

C26H23N5O4 — CID 5280148

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(-c2cccnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C26H23N5O4/c1-35-20-16-29-22(18-8-5-9-27-14-18)23-21(20)19(15-28-23)24(32)26(34)31-12-10-30(11-13-31)25(33)17-6-3-2-4-7-17/h2-9,14-16,28H,10-13H2,1H3
InChIKeyQVJIGJNKYRVESQ-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.80
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5280148) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID5280148
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(-c2cccnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C26H23N5O4/c1-35-20-16-29-22(18-8-5-9-27-14-18)23-21(20)19(15-28-23)24(32)26(34)31-12-10-30(11-13-31)25(33)17-6-3-2-4-7-17/h2-9,14-16,28H,10-13H2,1H3
InChIKeyQVJIGJNKYRVESQ-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 5280148) is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is COc1cnc(-c2cccnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is QVJIGJNKYRVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-35-20-16-29-22(18-8-5-9-27-14-18)23-21(20)19(15-28-23)24(32)26(34)31-12-10-30(11-13-31)25(33)17-6-3-2-4-7-17/h2-9,14-16,28H,10-13H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]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-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5280148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).