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

C37H42N4O4 — CID 91284067

IUPACmethyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CCC(=O)OC)c1C)C=c1[nH]c(c(C)c1CCC(=O)OC)=Cc1[nH]c(c(C3CC3)c1C)C=2
InChIInChI=1S/C37H42N4O4/c1-8-24-19(2)29-17-34-37(23-9-10-23)22(5)30(41-34)15-27-20(3)25(11-13-35(42)44-6)32(39-27)18-33-26(12-14-36(43)45-7)21(4)28(40-33)16-31(24)38-29/h8,15-18,23,38-41H,1,9-14H2,2-7H3
InChIKeyIYBOCUNDDFTZQD-UHFFFAOYSA-N
MW606.77 g/mol
LogP3.59
Rot. Bonds8

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

methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 91284067) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
PubChem CID91284067
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Namemethyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CCC(=O)OC)c1C)C=c1[nH]c(c(C)c1CCC(=O)OC)=Cc1[nH]c(c(C3CC3)c1C)C=2
InChIInChI=1S/C37H42N4O4/c1-8-24-19(2)29-17-34-37(23-9-10-23)22(5)30(41-34)15-27-20(3)25(11-13-35(42)44-6)32(39-27)18-33-26(12-14-36(43)45-7)21(4)28(40-33)16-31(24)38-29/h8,15-18,23,38-41H,1,9-14H2,2-7H3
InChIKeyIYBOCUNDDFTZQD-UHFFFAOYSA-N
XLogP3.59
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.77
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
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 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
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438
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
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54171118
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
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
CID 54105715
3-[(23S,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
CID 125136807

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
The IUPAC name of 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) is methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CCC(=O)OC)c1C)C=c1[nH]c(c(C)c1CCC(=O)OC)=Cc1[nH]c(c(C3CC3)c1C)C=2.
What is the InChIKey of methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is IYBOCUNDDFTZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-8-24-19(2)29-17-34-37(23-9-10-23)22(5)30(41-34)15-27-20(3)25(11-13-35(42)44-6)32(39-27)18-33-26(12-14-36(43)45-7)21(4)28(40-33)16-31(24)38-29/h8,15-18,23,38-41H,1,9-14H2,2-7H3.
What are the key properties of methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 606.77 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 91284067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).