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

C57H88N6O11 — CID 158334884

IUPAC4-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
SMILESCCCC1CN(C(=O)OCC)CCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC.CCCC1CN(C(C)=O)CCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC
InChIInChI=1S/C29H45N3O6.C28H43N3O5/c1-6-12-24-21-31(28(34)37-7-2)17-18-32(24)29(35)38-25-16-15-23(19-26(25)36-5)20-30-27(33)14-11-9-8-10-13-22(3)4;1-6-11-24-20-30(22(4)32)16-17-31(24)28(34)36-25-15-14-23(18-26(25)35-5)19-29-27(33)13-10-8-7-9-12-21(2)3/h10,13,15-16,19,22,24H,6-9,11-12,14,17-18,20-21H2,1-5H3,(H,30,33);9,12,14-15,18,21,24H,6-8,10-11,13,16-17,19-20H2,1-5H3,(H,29,33)/b13-10+;12-9+
InChIKeyGQLNVXNGMHBPIP-YKGHKQQKSA-N
MW1033.36 g/mol
LogP10.44
Rot. Bonds25

About 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

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 (PubChem CID 158334884) has the molecular formula C57H88N6O11 and a molecular weight of 1033.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158334884
Molecular FormulaC57H88N6O11
Molecular Weight1033.36 g/mol
Exact Mass1032.65
IUPAC Name4-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
SMILESCCCC1CN(C(=O)OCC)CCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC.CCCC1CN(C(C)=O)CCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC
InChIInChI=1S/C29H45N3O6.C28H43N3O5/c1-6-12-24-21-31(28(34)37-7-2)17-18-32(24)29(35)38-25-16-15-23(19-26(25)36-5)20-30-27(33)14-11-9-8-10-13-22(3)4;1-6-11-24-20-30(22(4)32)16-17-31(24)28(34)36-25-15-14-23(18-26(25)35-5)19-29-27(33)13-10-8-7-9-12-21(2)3/h10,13,15-16,19,22,24H,6-9,11-12,14,17-18,20-21H2,1-5H3,(H,30,33);9,12,14-15,18,21,24H,6-8,10-11,13,16-17,19-20H2,1-5H3,(H,29,33)/b13-10+;12-9+
InChIKeyGQLNVXNGMHBPIP-YKGHKQQKSA-N
XLogP10.44
TPSA185.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.36
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate
CID 153317702
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
[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
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(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-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(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
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1CN(C(=O)OCC)CCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC.CCCC1CN(C(C)=O)CCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC.
What is the InChIKey of 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?
The InChIKey is GQLNVXNGMHBPIP-YKGHKQQKSA-N. The full InChI is InChI=1S/C29H45N3O6.C28H43N3O5/c1-6-12-24-21-31(28(34)37-7-2)17-18-32(24)29(35)38-25-16-15-23(19-26(25)36-5)20-30-27(33)14-11-9-8-10-13-22(3)4;1-6-11-24-20-30(22(4)32)16-17-31(24)28(34)36-25-15-14-23(18-26(25)35-5)19-29-27(33)13-10-8-7-9-12-21(2)3/h10,13,15-16,19,22,24H,6-9,11-12,14,17-18,20-21H2,1-5H3,(H,30,33);9,12,14-15,18,21,24H,6-8,10-11,13,16-17,19-20H2,1-5H3,(H,29,33)/b13-10+;12-9+.
What are the key properties of 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?
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 has a molecular weight of 1033.36 g/mol, XLogP of 10.44, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158334884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).