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

C20H18N2NaO5+ — CID 54600009

IUPACsodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid
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/t20-;/m1./s1
InChIKeyHPSUBMDJBRNXKK-VEIFNGETSA-N
MW389.36 g/mol
LogP-1.40
Rot. Bonds4

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

sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid (PubChem CID 54600009) has the molecular formula C20H18N2NaO5+ and a molecular weight of 389.36 g/mol. Its IUPAC name is sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid.

Molecular Properties

Compound Namesodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid
PubChem CID54600009
Molecular FormulaC20H18N2NaO5+
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Namesodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid
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/t20-;/m1./s1
InChIKeyHPSUBMDJBRNXKK-VEIFNGETSA-N
XLogP-1.40
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid?
The IUPAC name of sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid (CID 54600009) is sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid.
What is the SMILES notation for sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid?
The canonical SMILES for sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid is CC[C@](O)(C(=O)O)c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+].
What is the InChIKey of sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid?
The InChIKey is HPSUBMDJBRNXKK-VEIFNGETSA-N. 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/t20-;/m1./s1.
What are the key properties of sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid?
sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid has a molecular weight of 389.36 g/mol, XLogP of -1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoic acid is sourced from PubChem (CID 54600009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).