3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid

C58H71N5O6 — CID 144762791

IUPAC3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ccc(CN2CCN(C(=O)Oc3ccc4cc5c(cc4c3CN(C)C)Cn3c-5cc(CC)c(CCC(=O)O)c3=O)CC2)cc1
InChIInChI=1S/C58H71N5O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-55(64)59-48-29-26-44(27-30-48)41-61-34-36-62(37-35-61)58(68)69-54-32-28-46-38-51-47(39-50(46)52(54)43-60(3)4)42-63-53(51)40-45(6-2)49(57(63)67)31-33-56(65)66/h7-8,10-11,13-14,16-17,19-20,22-23,26-30,32,38-40H,5-6,9,12,15,18,21,24-25,31,33-37,41-43H2,1-4H3,(H,59,64)(H,65,66)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyXELOQWQUFLXWTP-XTJKPUCJSA-N
MW934.23 g/mol
LogP11.40
Rot. Bonds24

About 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid

3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid (PubChem CID 144762791) has the molecular formula C58H71N5O6 and a molecular weight of 934.23 g/mol. Its IUPAC name is 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid
PubChem CID144762791
Molecular FormulaC58H71N5O6
Molecular Weight934.23 g/mol
Exact Mass933.54
IUPAC Name3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ccc(CN2CCN(C(=O)Oc3ccc4cc5c(cc4c3CN(C)C)Cn3c-5cc(CC)c(CCC(=O)O)c3=O)CC2)cc1
InChIInChI=1S/C58H71N5O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-55(64)59-48-29-26-44(27-30-48)41-61-34-36-62(37-35-61)58(68)69-54-32-28-46-38-51-47(39-50(46)52(54)43-60(3)4)42-63-53(51)40-45(6-2)49(57(63)67)31-33-56(65)66/h7-8,10-11,13-14,16-17,19-20,22-23,26-30,32,38-40H,5-6,9,12,15,18,21,24-25,31,33-37,41-43H2,1-4H3,(H,59,64)(H,65,66)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyXELOQWQUFLXWTP-XTJKPUCJSA-N
XLogP11.40
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.23
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid with MolForge

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Related Compounds

[(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 89382711
5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 77446144
N-[4-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 3292281
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
CID 59193256
[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 175796001
4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid
CID 54868215
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55647454
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ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
CID 112984321
4-(4-benzylpiperazin-1-yl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid?
The IUPAC name of 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid (CID 144762791) is 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid.
What is the SMILES notation for 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid?
The canonical SMILES for 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ccc(CN2CCN(C(=O)Oc3ccc4cc5c(cc4c3CN(C)C)Cn3c-5cc(CC)c(CCC(=O)O)c3=O)CC2)cc1.
What is the InChIKey of 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid?
The InChIKey is XELOQWQUFLXWTP-XTJKPUCJSA-N. The full InChI is InChI=1S/C58H71N5O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-55(64)59-48-29-26-44(27-30-48)41-61-34-36-62(37-35-61)58(68)69-54-32-28-46-38-51-47(39-50(46)52(54)43-60(3)4)42-63-53(51)40-45(6-2)49(57(63)67)31-33-56(65)66/h7-8,10-11,13-14,16-17,19-20,22-23,26-30,32,38-40H,5-6,9,12,15,18,21,24-25,31,33-37,41-43H2,1-4H3,(H,59,64)(H,65,66)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.
What are the key properties of 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid?
3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid has a molecular weight of 934.23 g/mol, XLogP of 11.40, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(dimethylamino)methyl]-9-[4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carbonyl]oxy-2-ethyl-4-oxo-6H-naphtho[2,3-a]indolizin-3-yl]propanoic acid is sourced from PubChem (CID 144762791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).