ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate

C31H30N8O5 — CID 5279894

IUPACethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc2)n[nH]1
InChIInChI=1S/C31H30N8O5/c1-4-44-31(42)23-14-22(35-36-23)25(19-8-6-5-7-9-19)20-10-12-38(13-11-20)30(41)28(40)21-15-32-27-26(21)24(43-3)16-33-29(27)39-17-34-18(2)37-39/h5-9,14-17,32H,4,10-13H2,1-3H3,(H,35,36)
InChIKeyGJKMUCRXHLMXDH-UHFFFAOYSA-N
MW594.63 g/mol
LogP3.67
Rot. Bonds8

About ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate

ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate (PubChem CID 5279894) has the molecular formula C31H30N8O5 and a molecular weight of 594.63 g/mol. Its IUPAC name is ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate
PubChem CID5279894
Molecular FormulaC31H30N8O5
Molecular Weight594.63 g/mol
Exact Mass594.23
IUPAC Nameethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc2)n[nH]1
InChIInChI=1S/C31H30N8O5/c1-4-44-31(42)23-14-22(35-36-23)25(19-8-6-5-7-9-19)20-10-12-38(13-11-20)30(41)28(40)21-15-32-27-26(21)24(43-3)16-33-29(27)39-17-34-18(2)37-39/h5-9,14-17,32H,4,10-13H2,1-3H3,(H,35,36)
InChIKeyGJKMUCRXHLMXDH-UHFFFAOYSA-N
XLogP3.67
TPSA160.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate (CID 5279894) is ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(C(=C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc2)n[nH]1.
What is the InChIKey of ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate?
The InChIKey is GJKMUCRXHLMXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O5/c1-4-44-31(42)23-14-22(35-36-23)25(19-8-6-5-7-9-19)20-10-12-38(13-11-20)30(41)28(40)21-15-32-27-26(21)24(43-3)16-33-29(27)39-17-34-18(2)37-39/h5-9,14-17,32H,4,10-13H2,1-3H3,(H,35,36).
What are the key properties of ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate?
ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate has a molecular weight of 594.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 5279894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).