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

C30H28N8O4 — CID 5279938

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-prop-1-en-2-yl-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-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279938) has the molecular formula C30H28N8O4 and a molecular weight of 564.61 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-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
• PubChem CID: 5279938
• Molecular Formula: C30H28N8O4
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.22
• IUPAC Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
• SMILES: C=C(C)c1nnc(C(=C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc2)o1
• InChI: InChI=1S/C30H28N8O4/c1-17(2)28-34-35-29(42-28)23(19-8-6-5-7-9-19)20-10-12-37(13-11-20)30(40)26(39)21-14-31-25-24(21)22(41-4)15-32-27(25)38-16-33-18(3)36-38/h5-9,14-16,31H,1,10-13H2,2-4H3
• InChIKey: TUCAZTXSPIRZNM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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-prop-1-en-2-yl-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-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione (CID 5279938) 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-prop-1-en-2-yl-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-prop-1-en-2-yl-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-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione is C=C(C)c1nnc(C(=C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc2)o1.

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-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?

The InChIKey is TUCAZTXSPIRZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O4/c1-17(2)28-34-35-29(42-28)23(19-8-6-5-7-9-19)20-10-12-37(13-11-20)30(40)26(39)21-14-31-25-24(21)22(41-4)15-32-27(25)38-16-33-18(3)36-38/h5-9,14-16,31H,1,10-13H2,2-4H3.

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-prop-1-en-2-yl-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-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 564.61 g/mol, XLogP of 4.18, 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-prop-1-en-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).