methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate

C36H36N6O4Si — CID 21041974

IUPACmethyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate
SMILESCOC(=O)CCc1c2nc(c(C#C[Si](C)(C)C)c3nc(c(CCC(=O)OC)c4ccc([nH]4)c(-n4ccnc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C36H36N6O4Si/c1-45-34(43)16-6-23-26-8-10-30(38-26)25(18-21-47(3,4)5)31-11-9-27(39-31)24(7-17-35(44)46-2)29-13-15-33(41-29)36(42-20-19-37-22-42)32-14-12-28(23)40-32/h8-15,19-20,22,40-41H,6-7,16-17H2,1-5H3/b26-23-,27-24-,28-23-,29-24-,30-25-,31-25-,36-32+,36-33+
InChIKeyQSZBWUCMYVILSA-YOFAIFQKSA-N
MW644.81 g/mol
LogP6.28
Rot. Bonds7

About methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate

methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate (PubChem CID 21041974) has the molecular formula C36H36N6O4Si and a molecular weight of 644.81 g/mol. Its IUPAC name is methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate
PubChem CID21041974
Molecular FormulaC36H36N6O4Si
Molecular Weight644.81 g/mol
Exact Mass644.26
IUPAC Namemethyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate
SMILESCOC(=O)CCc1c2nc(c(C#C[Si](C)(C)C)c3nc(c(CCC(=O)OC)c4ccc([nH]4)c(-n4ccnc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C36H36N6O4Si/c1-45-34(43)16-6-23-26-8-10-30(38-26)25(18-21-47(3,4)5)31-11-9-27(39-31)24(7-17-35(44)46-2)29-13-15-33(41-29)36(42-20-19-37-22-42)32-14-12-28(23)40-32/h8-15,19-20,22,40-41H,6-7,16-17H2,1-5H3/b26-23-,27-24-,28-23-,29-24-,30-25-,31-25-,36-32+,36-33+
InChIKeyQSZBWUCMYVILSA-YOFAIFQKSA-N
XLogP6.28
TPSA127.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate?
The IUPAC name of methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate (CID 21041974) is methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate.
What is the SMILES notation for methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate?
The canonical SMILES for methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate is COC(=O)CCc1c2nc(c(C#C[Si](C)(C)C)c3nc(c(CCC(=O)OC)c4ccc([nH]4)c(-n4ccnc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate?
The InChIKey is QSZBWUCMYVILSA-YOFAIFQKSA-N. The full InChI is InChI=1S/C36H36N6O4Si/c1-45-34(43)16-6-23-26-8-10-30(38-26)25(18-21-47(3,4)5)31-11-9-27(39-31)24(7-17-35(44)46-2)29-13-15-33(41-29)36(42-20-19-37-22-42)32-14-12-28(23)40-32/h8-15,19-20,22,40-41H,6-7,16-17H2,1-5H3/b26-23-,27-24-,28-23-,29-24-,30-25-,31-25-,36-32+,36-33+.
What are the key properties of methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate?
methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate has a molecular weight of 644.81 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate is sourced from PubChem (CID 21041974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).