methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate

C27H42N4O4 — CID 67654304

IUPACmethyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCCC2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C27H42N4O4/c1-28-21-25(35-27(28)33)31-18-17-30(16-13-26(32)34-2)20-24(31)10-6-9-22-11-14-29(15-12-22)19-23-7-4-3-5-8-23/h3-5,7-8,22,24-25H,6,9-21H2,1-2H3
InChIKeyWHWBUZCQTHLCHF-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.03
Rot. Bonds10

About methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate

methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate (PubChem CID 67654304) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate
PubChem CID67654304
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Namemethyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCCC2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C27H42N4O4/c1-28-21-25(35-27(28)33)31-18-17-30(16-13-26(32)34-2)20-24(31)10-6-9-22-11-14-29(15-12-22)19-23-7-4-3-5-8-23/h3-5,7-8,22,24-25H,6,9-21H2,1-2H3
InChIKeyWHWBUZCQTHLCHF-UHFFFAOYSA-N
XLogP3.03
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071021
methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071171
benzyl 3-[2-(1-benzylpiperidin-4-yl)-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate
CID 67654239
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071285
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
2-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[4-(4-propylpiperazin-1-yl)butyl]piperazin-1-yl]acetic acid
CID 67653160
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoate
CID 83983363
2-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071029
4-(1-benzylpiperidin-4-yl)-N'-hydroxybutanimidamide
CID 86750726
methyl 3-[6-[(1-benzylpiperidin-4-yl)methyl]piperazin-2-yl]propanoate
CID 174372463
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate (CID 67654304) is methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCCC2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate?
The InChIKey is WHWBUZCQTHLCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4/c1-28-21-25(35-27(28)33)31-18-17-30(16-13-26(32)34-2)20-24(31)10-6-9-22-11-14-29(15-12-22)19-23-7-4-3-5-8-23/h3-5,7-8,22,24-25H,6,9-21H2,1-2H3.
What are the key properties of methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate?
methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate has a molecular weight of 486.66 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-(1-benzylpiperidin-4-yl)propyl]-4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 67654304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).