1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione

C33H28N8O4 — CID 5279942

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nnc(-c5ccccc5)o4)CC3)c12
InChIInChI=1S/C33H28N8O4/c1-20-36-19-41(39-20)30-28-27(25(44-2)18-35-30)24(17-34-28)29(42)33(43)40-15-13-22(14-16-40)26(21-9-5-3-6-10-21)32-38-37-31(45-32)23-11-7-4-8-12-23/h3-12,17-19,34H,13-16H2,1-2H3
InChIKeyZNFVXFSXUICUCP-UHFFFAOYSA-N
MW600.64 g/mol
LogP4.82
Rot. Bonds7

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279942) has the molecular formula C33H28N8O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
PubChem CID5279942
Molecular FormulaC33H28N8O4
Molecular Weight600.64 g/mol
Exact Mass600.22
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nnc(-c5ccccc5)o4)CC3)c12
InChIInChI=1S/C33H28N8O4/c1-20-36-19-41(39-20)30-28-27(25(44-2)18-35-30)24(17-34-28)29(42)33(43)40-15-13-22(14-16-40)26(21-9-5-3-6-10-21)32-38-37-31(45-32)23-11-7-4-8-12-23/h3-12,17-19,34H,13-16H2,1-2H3
InChIKeyZNFVXFSXUICUCP-UHFFFAOYSA-N
XLogP4.82
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione (CID 5279942) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nnc(-c5ccccc5)o4)CC3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is ZNFVXFSXUICUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N8O4/c1-20-36-19-41(39-20)30-28-27(25(44-2)18-35-30)24(17-34-28)29(42)33(43)40-15-13-22(14-16-40)26(21-9-5-3-6-10-21)32-38-37-31(45-32)23-11-7-4-8-12-23/h3-12,17-19,34H,13-16H2,1-2H3.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 600.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).