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

C26H40N4O4 — CID 19071171

IUPACmethyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CCC3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1
InChIInChI=1S/C26H40N4O4/c1-33-25(31)10-13-27-15-17-29(18-16-27)20-24-21-30(26(32)34-24)14-9-22-7-11-28(12-8-22)19-23-5-3-2-4-6-23/h2-6,22,24H,7-21H2,1H3
InChIKeyAOHDEZLPEGRPHB-UHFFFAOYSA-N
MW472.63 g/mol
LogP2.29
Rot. Bonds10

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

methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 19071171) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID19071171
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Namemethyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CCC3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1
InChIInChI=1S/C26H40N4O4/c1-33-25(31)10-13-27-15-17-29(18-16-27)20-24-21-30(26(32)34-24)14-9-22-7-11-28(12-8-22)19-23-5-3-2-4-6-23/h2-6,22,24H,7-21H2,1H3
InChIKeyAOHDEZLPEGRPHB-UHFFFAOYSA-N
XLogP2.29
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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 2-[4-[[3-[3-(4-benzylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071221
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 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
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
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
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
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
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-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoate
CID 83983363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 19071171) is methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(CC2CN(CCC3CCN(Cc4ccccc4)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is AOHDEZLPEGRPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-33-25(31)10-13-27-15-17-29(18-16-27)20-24-21-30(26(32)34-24)14-9-22-7-11-28(12-8-22)19-23-5-3-2-4-6-23/h2-6,22,24H,7-21H2,1H3.
What are the key properties of methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 472.63 g/mol, XLogP of 2.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 19071171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).