[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate

C41H70N4O12 — CID 153317702

IUPAC[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate
SMILESCNCC1CN(C(=O)CCOCCOCCOCCOCCOCCOCCOC)CCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC
InChIInChI=1S/C41H70N4O12/c1-34(2)10-8-6-7-9-11-39(46)43-31-35-12-13-37(38(30-35)50-5)57-41(48)45-16-15-44(33-36(45)32-42-3)40(47)14-17-51-20-21-53-24-25-55-28-29-56-27-26-54-23-22-52-19-18-49-4/h8,10,12-13,30,34,36,42H,6-7,9,11,14-29,31-33H2,1-5H3,(H,43,46)/b10-8+
InChIKeyGDIAZFDOEHKRDH-CSKARUKUSA-N
MW811.03 g/mol
LogP3.45
Rot. Bonds33

About [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate (PubChem CID 153317702) has the molecular formula C41H70N4O12 and a molecular weight of 811.03 g/mol. Its IUPAC name is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate
PubChem CID153317702
Molecular FormulaC41H70N4O12
Molecular Weight811.03 g/mol
Exact Mass810.50
IUPAC Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate
SMILESCNCC1CN(C(=O)CCOCCOCCOCCOCCOCCOCCOC)CCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC
InChIInChI=1S/C41H70N4O12/c1-34(2)10-8-6-7-9-11-39(46)43-31-35-12-13-37(38(30-35)50-5)57-41(48)45-16-15-44(33-36(45)32-42-3)40(47)14-17-51-20-21-53-24-25-55-28-29-56-27-26-54-23-22-52-19-18-49-4/h8,10,12-13,30,34,36,42H,6-7,9,11,14-29,31-33H2,1-5H3,(H,43,46)/b10-8+
InChIKeyGDIAZFDOEHKRDH-CSKARUKUSA-N
XLogP3.45
TPSA164.82 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 1-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-propylpiperazine-1,4-dicarboxylate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-acetyl-2-propylpiperazine-1-carboxylate
CID 158334884
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate
CID 146310480
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid
CID 130381239
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate
CID 176628741
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate;bis([2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-(aminomethyl)piperidine-1-carboxylate);[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-(aminomethyl)pyrrolidine-1-carboxylate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-(3-aminopropyl)-N-methylcarbamate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N,N-bis(2-aminoethyl)carbamate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-butyl-N-methylcarbamate
CID 161491475
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate?
The IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate (CID 153317702) is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate.
What is the SMILES notation for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate?
The canonical SMILES for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate is CNCC1CN(C(=O)CCOCCOCCOCCOCCOCCOCCOC)CCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC.
What is the InChIKey of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate?
The InChIKey is GDIAZFDOEHKRDH-CSKARUKUSA-N. The full InChI is InChI=1S/C41H70N4O12/c1-34(2)10-8-6-7-9-11-39(46)43-31-35-12-13-37(38(30-35)50-5)57-41(48)45-16-15-44(33-36(45)32-42-3)40(47)14-17-51-20-21-53-24-25-55-28-29-56-27-26-54-23-22-52-19-18-49-4/h8,10,12-13,30,34,36,42H,6-7,9,11,14-29,31-33H2,1-5H3,(H,43,46)/b10-8+.
What are the key properties of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate?
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate has a molecular weight of 811.03 g/mol, XLogP of 3.45, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 153317702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).