2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

C30H30N8O5 — CID 155396824

About 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (PubChem CID 155396824) has the molecular formula C30H30N8O5 and a molecular weight of 582.62 g/mol. Its IUPAC name is 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
• PubChem CID: 155396824
• Molecular Formula: C30H30N8O5
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.23
• IUPAC Name: 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
• SMILES: CNCC(C=O)OCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)n1
• InChI: InChI=1S/C30H30N8O5/c1-32-13-21(16-39)43-17-25-35-18-38(36-25)29-27-26(24(42-2)15-34-29)23(14-33-27)28(40)30(41)37-10-8-20(9-11-37)22(12-31)19-6-4-3-5-7-19/h3-7,14-16,18,21,32-33H,8-11,13,17H2,1-2H3
• InChIKey: RULCGYZKLVRCJU-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 168.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?

The IUPAC name of 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (CID 155396824) is 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.

What is the SMILES notation for 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?

The canonical SMILES for 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is CNCC(C=O)OCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)n1.

What is the InChIKey of 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?

The InChIKey is RULCGYZKLVRCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O5/c1-32-13-21(16-39)43-17-25-35-18-38(36-25)29-27-26(24(42-2)15-34-29)23(14-33-27)28(40)30(41)37-10-8-20(9-11-37)22(12-31)19-6-4-3-5-7-19/h3-7,14-16,18,21,32-33H,8-11,13,17H2,1-2H3.

What are the key properties of 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?

2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile has a molecular weight of 582.62 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 155396824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).