lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C31H27LiN2O7S — CID 70681785

IUPAClithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESO=C([O-])[C@@H]1CSc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)c(CN3CCOCC3)c(=O)n21.[Li+]
InChIInChI=1S/C31H28N2O7S.Li/c34-29-22(15-32-10-12-37-13-11-32)23(16-38-25-7-3-5-19-4-1-2-6-21(19)25)28(30-33(29)24(17-41-30)31(35)36)20-8-9-26-27(14-20)40-18-39-26;/h1-9,14,24H,10-13,15-18H2,(H,35,36);/q;+1/p-1/t24-;/m0./s1
InChIKeyBPHRRTLWLFFQFN-JIDHJSLPSA-M
MW578.57 g/mol
LogP0.21
Rot. Bonds7

About lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 70681785) has the molecular formula C31H27LiN2O7S and a molecular weight of 578.57 g/mol. Its IUPAC name is lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namelithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID70681785
Molecular FormulaC31H27LiN2O7S
Molecular Weight578.57 g/mol
Exact Mass578.17
IUPAC Namelithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESO=C([O-])[C@@H]1CSc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)c(CN3CCOCC3)c(=O)n21.[Li+]
InChIInChI=1S/C31H28N2O7S.Li/c34-29-22(15-32-10-12-37-13-11-32)23(16-38-25-7-3-5-19-4-1-2-6-21(19)25)28(30-33(29)24(17-41-30)31(35)36)20-8-9-26-27(14-20)40-18-39-26;/h1-9,14,24H,10-13,15-18H2,(H,35,36);/q;+1/p-1/t24-;/m0./s1
InChIKeyBPHRRTLWLFFQFN-JIDHJSLPSA-M
XLogP0.21
TPSA102.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 70681785) is lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is O=C([O-])[C@@H]1CSc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)c(CN3CCOCC3)c(=O)n21.[Li+].
What is the InChIKey of lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is BPHRRTLWLFFQFN-JIDHJSLPSA-M. The full InChI is InChI=1S/C31H28N2O7S.Li/c34-29-22(15-32-10-12-37-13-11-32)23(16-38-25-7-3-5-19-4-1-2-6-21(19)25)28(30-33(29)24(17-41-30)31(35)36)20-8-9-26-27(14-20)40-18-39-26;/h1-9,14,24H,10-13,15-18H2,(H,35,36);/q;+1/p-1/t24-;/m0./s1.
What are the key properties of lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 578.57 g/mol, XLogP of 0.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3R)-8-(1,3-benzodioxol-5-yl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 70681785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).