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

C27H42N4O4 — CID 19071021

IUPACmethyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CCCC3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1
InChIInChI=1S/C27H42N4O4/c1-34-26(32)11-15-28-16-18-30(19-17-28)21-25-22-31(27(33)35-25)12-5-8-23-9-13-29(14-10-23)20-24-6-3-2-4-7-24/h2-4,6-7,23,25H,5,8-22H2,1H3
InChIKeyGQTBMZYCAVRAGL-UHFFFAOYSA-N
MW486.66 g/mol
LogP2.68
Rot. Bonds11

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

methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 19071021) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID19071021
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Namemethyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CCCC3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1
InChIInChI=1S/C27H42N4O4/c1-34-26(32)11-15-28-16-18-30(19-17-28)21-25-22-31(27(33)35-25)12-5-8-23-9-13-29(14-10-23)20-24-6-3-2-4-7-24/h2-4,6-7,23,25H,5,8-22H2,1H3
InChIKeyGQTBMZYCAVRAGL-UHFFFAOYSA-N
XLogP2.68
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071171
2-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071029
methyl 2-[4-[[3-[3-(4-benzylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071221
methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071285
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
tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate
CID 19071040
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
dibenzyl 2-[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
CID 22378418
tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate
CID 19071276
4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071059
4-[4-[[3-[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 173250715
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 19071021) is methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(CC2CN(CCCC3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is GQTBMZYCAVRAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4/c1-34-26(32)11-15-28-16-18-30(19-17-28)21-25-22-31(27(33)35-25)12-5-8-23-9-13-29(14-10-23)20-24-6-3-2-4-7-24/h2-4,6-7,23,25H,5,8-22H2,1H3.
What are the key properties of methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 486.66 g/mol, XLogP of 2.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 19071021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).