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

C27H25N5O5 — CID 5280186

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cccc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C27H25N5O5/c1-36-20-16-29-23(19-9-6-10-21(30-19)37-2)24-22(20)18(15-28-24)25(33)27(35)32-13-11-31(12-14-32)26(34)17-7-4-3-5-8-17/h3-10,15-16,28H,11-14H2,1-2H3
InChIKeyFVGFORLTJSPEAU-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.81
Rot. Bonds6

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280186) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280186
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cccc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C27H25N5O5/c1-36-20-16-29-23(19-9-6-10-21(30-19)37-2)24-22(20)18(15-28-24)25(33)27(35)32-13-11-31(12-14-32)26(34)17-7-4-3-5-8-17/h3-10,15-16,28H,11-14H2,1-2H3
InChIKeyFVGFORLTJSPEAU-UHFFFAOYSA-N
XLogP2.81
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(6-methoxy-2-pyridinyl)-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-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5280186) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-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-(6-methoxy-2-pyridinyl)-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-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cccc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is FVGFORLTJSPEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-36-20-16-29-23(19-9-6-10-21(30-19)37-2)24-22(20)18(15-28-24)25(33)27(35)32-13-11-31(12-14-32)26(34)17-7-4-3-5-8-17/h3-10,15-16,28H,11-14H2,1-2H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 499.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).