lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate

C23H23LiN4O5 — CID 122447248

IUPAClithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCc1cncc(-c2ccc(=O)n(Cc3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIInChI=1S/C23H24N4O5.Li/c1-23(2,3)32-22(31)25-12-16-10-18(13-24-11-16)19-7-8-20(28)27(26-19)14-15-5-4-6-17(9-15)21(29)30;/h4-11,13H,12,14H2,1-3H3,(H,25,31)(H,29,30);/q;+1/p-1
InChIKeyKENPRGHAGHFMFV-UHFFFAOYSA-M
MW442.40 g/mol
LogP-1.25
Rot. Bonds6

About lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate

lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate (PubChem CID 122447248) has the molecular formula C23H23LiN4O5 and a molecular weight of 442.40 g/mol. Its IUPAC name is lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namelithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
PubChem CID122447248
Molecular FormulaC23H23LiN4O5
Molecular Weight442.40 g/mol
Exact Mass442.18
IUPAC Namelithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCc1cncc(-c2ccc(=O)n(Cc3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIInChI=1S/C23H24N4O5.Li/c1-23(2,3)32-22(31)25-12-16-10-18(13-24-11-16)19-7-8-20(28)27(26-19)14-15-5-4-6-17(9-15)21(29)30;/h4-11,13H,12,14H2,1-3H3,(H,25,31)(H,29,30);/q;+1/p-1
InChIKeyKENPRGHAGHFMFV-UHFFFAOYSA-M
XLogP-1.25
TPSA126.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 90332883
methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
CID 90332934
methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
CID 90333224
tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
CID 59406738
3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 122445440
tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate
CID 59843057
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide
CID 59484857
tert-butyl N-[[4-[[1-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]ethenylamino]methyl]phenyl]methyl]carbamate
CID 118220509
tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 58477522
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434

Frequently Asked Questions

What is the IUPAC name of lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The IUPAC name of lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate (CID 122447248) is lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate.
What is the SMILES notation for lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The canonical SMILES for lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate is CC(C)(C)OC(=O)NCc1cncc(-c2ccc(=O)n(Cc3cccc(C(=O)[O-])c3)n2)c1.[Li+].
What is the InChIKey of lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The InChIKey is KENPRGHAGHFMFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N4O5.Li/c1-23(2,3)32-22(31)25-12-16-10-18(13-24-11-16)19-7-8-20(28)27(26-19)14-15-5-4-6-17(9-15)21(29)30;/h4-11,13H,12,14H2,1-3H3,(H,25,31)(H,29,30);/q;+1/p-1.
What are the key properties of lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate?
lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate has a molecular weight of 442.40 g/mol, XLogP of -1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate is sourced from PubChem (CID 122447248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).