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

C19H35N5O4 — CID 67654898

IUPACmethyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCN2CCN(C)CC2)C1
InChIInChI=1S/C19H35N5O4/c1-20-8-10-22(11-9-20)6-4-16-14-23(7-5-18(25)27-3)12-13-24(16)17-15-21(2)19(26)28-17/h16-17H,4-15H2,1-3H3
InChIKeyBBRVFHYIRRVWMF-UHFFFAOYSA-N
MW397.52 g/mol
LogP-0.42
Rot. Bonds7

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

methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate (PubChem CID 67654898) has the molecular formula C19H35N5O4 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate
PubChem CID67654898
Molecular FormulaC19H35N5O4
Molecular Weight397.52 g/mol
Exact Mass397.27
IUPAC Namemethyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCN2CCN(C)CC2)C1
InChIInChI=1S/C19H35N5O4/c1-20-8-10-22(11-9-20)6-4-16-14-23(7-5-18(25)27-3)12-13-24(16)17-15-21(2)19(26)28-17/h16-17H,4-15H2,1-3H3
InChIKeyBBRVFHYIRRVWMF-UHFFFAOYSA-N
XLogP-0.42
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate (CID 67654898) is methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C2CN(C)C(=O)O2)C(CCN2CCN(C)CC2)C1.
What is the InChIKey of methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate?
The InChIKey is BBRVFHYIRRVWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O4/c1-20-8-10-22(11-9-20)6-4-16-14-23(7-5-18(25)27-3)12-13-24(16)17-15-21(2)19(26)28-17/h16-17H,4-15H2,1-3H3.
What are the key properties of methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate?
methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate has a molecular weight of 397.52 g/mol, XLogP of -0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 67654898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).