methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate

C36H46N4O4 — CID 91313904

IUPACmethyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate
SMILESCCc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)OC)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OC)C=C1NC(=C2)C(C)C1CC
InChIInChI=1S/C36H46N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,20,24,37-40H,9-14H2,1-8H3
InChIKeyILSCTWZUMVUSCO-UHFFFAOYSA-N
MW598.79 g/mol
LogP4.99
Rot. Bonds8

About methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate

methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate (PubChem CID 91313904) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate
PubChem CID91313904
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Namemethyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate
SMILESCCc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)OC)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OC)C=C1NC(=C2)C(C)C1CC
InChIInChI=1S/C36H46N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,20,24,37-40H,9-14H2,1-8H3
InChIKeyILSCTWZUMVUSCO-UHFFFAOYSA-N
XLogP4.99
TPSA112.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate with MolForge

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Related Compounds

methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 57221166
methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 54011745
methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 124525670
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 91284067
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 90941821
2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropyl-21,22,23,24-tetrahydroporphyrin
CID 54269707
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42627177
18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
CID 54426326
ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 6852453
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42627231

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate (CID 91313904) is methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate is CCc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)OC)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OC)C=C1NC(=C2)C(C)C1CC.
What is the InChIKey of methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate?
The InChIKey is ILSCTWZUMVUSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,20,24,37-40H,9-14H2,1-8H3.
What are the key properties of methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate?
methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate has a molecular weight of 598.79 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 91313904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).