methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate

C36H66N4O8 — CID 167059951

IUPACmethyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate
SMILESCCC(C)(OC)C(=O)CCN1CCN(CCC(=O)OCCCCCCOC(C)(CC)C(=O)CCN2CCN(CCC(=O)OC)CC2)CC1
InChIInChI=1S/C36H66N4O8/c1-7-35(3,46-6)31(41)13-17-37-23-27-40(28-24-37)20-16-34(44)47-29-11-9-10-12-30-48-36(4,8-2)32(42)14-18-38-21-25-39(26-22-38)19-15-33(43)45-5/h7-30H2,1-6H3
InChIKeyMSUWCSQESFAOHA-UHFFFAOYSA-N
MW682.94 g/mol
LogP3.20
Rot. Bonds25

About methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate

methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate (PubChem CID 167059951) has the molecular formula C36H66N4O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate
PubChem CID167059951
Molecular FormulaC36H66N4O8
Molecular Weight682.94 g/mol
Exact Mass682.49
IUPAC Namemethyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate
SMILESCCC(C)(OC)C(=O)CCN1CCN(CCC(=O)OCCCCCCOC(C)(CC)C(=O)CCN2CCN(CCC(=O)OC)CC2)CC1
InChIInChI=1S/C36H66N4O8/c1-7-35(3,46-6)31(41)13-17-37-23-27-40(28-24-37)20-16-34(44)47-29-11-9-10-12-30-48-36(4,8-2)32(42)14-18-38-21-25-39(26-22-38)19-15-33(43)45-5/h7-30H2,1-6H3
InChIKeyMSUWCSQESFAOHA-UHFFFAOYSA-N
XLogP3.20
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate with MolForge

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Related Compounds

4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one
CID 123492496
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
CID 112691924
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
methyl 3-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 78918272
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate (CID 167059951) is methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate is CCC(C)(OC)C(=O)CCN1CCN(CCC(=O)OCCCCCCOC(C)(CC)C(=O)CCN2CCN(CCC(=O)OC)CC2)CC1.
What is the InChIKey of methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate?
The InChIKey is MSUWCSQESFAOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N4O8/c1-7-35(3,46-6)31(41)13-17-37-23-27-40(28-24-37)20-16-34(44)47-29-11-9-10-12-30-48-36(4,8-2)32(42)14-18-38-21-25-39(26-22-38)19-15-33(43)45-5/h7-30H2,1-6H3.
What are the key properties of methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate?
methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate has a molecular weight of 682.94 g/mol, XLogP of 3.20, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 167059951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).