lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate

C16H23LiN4O4 — CID 153347785

IUPAClithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)CCN1CCN(c2cnc(C(=O)[O-])cn2)CC1.[Li+]
InChIInChI=1S/C16H24N4O4.Li/c1-16(2,3)24-14(21)4-5-19-6-8-20(9-7-19)13-11-17-12(10-18-13)15(22)23;/h10-11H,4-9H2,1-3H3,(H,22,23);/q;+1/p-1
InChIKeyXGTGVBAASZFEQF-UHFFFAOYSA-M
MW342.33 g/mol
LogP-3.30
Rot. Bonds5

About lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate

lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 153347785) has the molecular formula C16H23LiN4O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namelithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID153347785
Molecular FormulaC16H23LiN4O4
Molecular Weight342.33 g/mol
Exact Mass342.19
IUPAC Namelithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)CCN1CCN(c2cnc(C(=O)[O-])cn2)CC1.[Li+]
InChIInChI=1S/C16H24N4O4.Li/c1-16(2,3)24-14(21)4-5-19-6-8-20(9-7-19)13-11-17-12(10-18-13)15(22)23;/h10-11H,4-9H2,1-3H3,(H,22,23);/q;+1/p-1
InChIKeyXGTGVBAASZFEQF-UHFFFAOYSA-M
XLogP-3.30
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-3.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate (CID 153347785) is lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate is CC(C)(C)OC(=O)CCN1CCN(c2cnc(C(=O)[O-])cn2)CC1.[Li+].
What is the InChIKey of lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is XGTGVBAASZFEQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24N4O4.Li/c1-16(2,3)24-14(21)4-5-19-6-8-20(9-7-19)13-11-17-12(10-18-13)15(22)23;/h10-11H,4-9H2,1-3H3,(H,22,23);/q;+1/p-1.
What are the key properties of lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate?
lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 342.33 g/mol, XLogP of -3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 153347785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).