copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

C37H42CuN4O5 — CID 10259067

IUPACcopper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
SMILESCCC1=C(C)c2cc3[n-]c(c(C)c3CC)c(CO)c3nc(cc4[n-]c(cc1n2)c(C)c4CCC(=O)OC)C(CCC(=O)OC)=C3C.[Cu+2]
InChIInChI=1S/C37H42N4O5.Cu/c1-9-23-19(3)28-16-31-24(10-2)21(5)36(40-31)27(18-42)37-22(6)26(12-14-35(44)46-8)33(41-37)17-32-25(11-13-34(43)45-7)20(4)29(39-32)15-30(23)38-28;/h15-17,42H,9-14,18H2,1-8H3;/q-2;+2/b28-16-,29-15-,30-15-,31-16-,32-17-,33-17-,36-27-,37-27-;
InChIKeyOZGOVKPEMVDFEX-RXYUQKIJSA-N
MW686.31 g/mol
LogP6.57
Rot. Bonds9

About copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (PubChem CID 10259067) has the molecular formula C37H42CuN4O5 and a molecular weight of 686.31 g/mol. Its IUPAC name is copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

Molecular Properties

Compound Namecopper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
PubChem CID10259067
Molecular FormulaC37H42CuN4O5
Molecular Weight686.31 g/mol
Exact Mass685.25
IUPAC Namecopper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
SMILESCCC1=C(C)c2cc3[n-]c(c(C)c3CC)c(CO)c3nc(cc4[n-]c(cc1n2)c(C)c4CCC(=O)OC)C(CCC(=O)OC)=C3C.[Cu+2]
InChIInChI=1S/C37H42N4O5.Cu/c1-9-23-19(3)28-16-31-24(10-2)21(5)36(40-31)27(18-42)37-22(6)26(12-14-35(44)46-8)33(41-37)17-32-25(11-13-34(43)45-7)20(4)29(39-32)15-30(23)38-28;/h15-17,42H,9-14,18H2,1-8H3;/q-2;+2/b28-16-,29-15-,30-15-,31-16-,32-17-,33-17-,36-27-,37-27-;
InChIKeyOZGOVKPEMVDFEX-RXYUQKIJSA-N
XLogP6.57
TPSA126.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.31
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 636312
zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid
CID 59972114
dicopper;2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-5-[2-(2,7,12,17-tetraethyl-3,8,13,18-tetramethylporphyrin-21,23-diid-5-yl)ethyl]porphyrin-21,23-diide
CID 10855214
zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide
CID 11039412
zinc methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate
CID 15969716
palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 21129145
3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)
CID 59921652
iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 171040619
methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)
CID 3810402
copper 2,18-diethyl-3,7,8,12,13,17-hexamethylporphyrin-22,24-diide
CID 10625564
zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate
CID 10771098
zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate
CID 15970050

Frequently Asked Questions

What is the IUPAC name of copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?
The IUPAC name of copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (CID 10259067) is copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.
What is the SMILES notation for copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?
The canonical SMILES for copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is CCC1=C(C)c2cc3[n-]c(c(C)c3CC)c(CO)c3nc(cc4[n-]c(cc1n2)c(C)c4CCC(=O)OC)C(CCC(=O)OC)=C3C.[Cu+2].
What is the InChIKey of copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?
The InChIKey is OZGOVKPEMVDFEX-RXYUQKIJSA-N. The full InChI is InChI=1S/C37H42N4O5.Cu/c1-9-23-19(3)28-16-31-24(10-2)21(5)36(40-31)27(18-42)37-22(6)26(12-14-35(44)46-8)33(41-37)17-32-25(11-13-34(43)45-7)20(4)29(39-32)15-30(23)38-28;/h15-17,42H,9-14,18H2,1-8H3;/q-2;+2/b28-16-,29-15-,30-15-,31-16-,32-17-,33-17-,36-27-,37-27-;.
What are the key properties of copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?
copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate has a molecular weight of 686.31 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is sourced from PubChem (CID 10259067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).