ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate

C34H32N6O7 — CID 15958820

IUPACethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2ccn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1
InChIInChI=1S/C34H32N6O7/c1-3-46-34(44)23-9-11-25(12-10-23)47-21-24-13-14-40(37-24)31-29-28(27(45-2)20-36-31)26(19-35-29)30(41)33(43)39-17-15-38(16-18-39)32(42)22-7-5-4-6-8-22/h4-14,19-20,35H,3,15-18,21H2,1-2H3
InChIKeyODGKBWIBYHFBCJ-UHFFFAOYSA-N
MW636.67 g/mol
LogP3.68
Rot. Bonds10

About ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate

ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate (PubChem CID 15958820) has the molecular formula C34H32N6O7 and a molecular weight of 636.67 g/mol. Its IUPAC name is ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate
PubChem CID15958820
Molecular FormulaC34H32N6O7
Molecular Weight636.67 g/mol
Exact Mass636.23
IUPAC Nameethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2ccn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1
InChIInChI=1S/C34H32N6O7/c1-3-46-34(44)23-9-11-25(12-10-23)47-21-24-13-14-40(37-24)31-29-28(27(45-2)20-36-31)26(19-35-29)30(41)33(43)39-17-15-38(16-18-39)32(42)22-7-5-4-6-8-22/h4-14,19-20,35H,3,15-18,21H2,1-2H3
InChIKeyODGKBWIBYHFBCJ-UHFFFAOYSA-N
XLogP3.68
TPSA148.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.67
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate (CID 15958820) is ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate is CCOC(=O)c1ccc(OCc2ccn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1.
What is the InChIKey of ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate?
The InChIKey is ODGKBWIBYHFBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O7/c1-3-46-34(44)23-9-11-25(12-10-23)47-21-24-13-14-40(37-24)31-29-28(27(45-2)20-36-31)26(19-35-29)30(41)33(43)39-17-15-38(16-18-39)32(42)22-7-5-4-6-8-22/h4-14,19-20,35H,3,15-18,21H2,1-2H3.
What are the key properties of ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate?
ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate has a molecular weight of 636.67 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]methoxy]benzoate is sourced from PubChem (CID 15958820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).