sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate

C20H17N2NaO5 — CID 23705698

IUPACsodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate
SMILESCC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+]
InChIInChI=1S/C20H18N2O5.Na/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17;/h3-8,23,27H,2,9-10H2,1H3,(H,25,26);/q;+1/p-1/t20-;/m0./s1
InChIKeyHPSUBMDJBRNXKK-BDQAORGHSA-M
MW388.36 g/mol
LogP-2.73
Rot. Bonds4

About sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate

sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate (PubChem CID 23705698) has the molecular formula C20H17N2NaO5 and a molecular weight of 388.36 g/mol. Its IUPAC name is sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate.

Molecular Properties

Compound Namesodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate
PubChem CID23705698
Molecular FormulaC20H17N2NaO5
Molecular Weight388.36 g/mol
Exact Mass388.10
IUPAC Namesodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate
SMILESCC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+]
InChIInChI=1S/C20H18N2O5.Na/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17;/h3-8,23,27H,2,9-10H2,1H3,(H,25,26);/q;+1/p-1/t20-;/m0./s1
InChIKeyHPSUBMDJBRNXKK-BDQAORGHSA-M
XLogP-2.73
TPSA115.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 5-2.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate?
The IUPAC name of sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate (CID 23705698) is sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate.
What is the SMILES notation for sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate?
The canonical SMILES for sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate is CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+].
What is the InChIKey of sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate?
The InChIKey is HPSUBMDJBRNXKK-BDQAORGHSA-M. The full InChI is InChI=1S/C20H18N2O5.Na/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17;/h3-8,23,27H,2,9-10H2,1H3,(H,25,26);/q;+1/p-1/t20-;/m0./s1.
What are the key properties of sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate?
sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate has a molecular weight of 388.36 g/mol, XLogP of -2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate is sourced from PubChem (CID 23705698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).