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

C20H17N2Na2O6+ — CID 53463210

IUPACdisodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate
SMILESCCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3cc(O)ccc3nc1-2.[Na+].[Na+]
InChIInChI=1S/C20H18N2O6.2Na/c1-2-20(28,19(26)27)14-7-16-17-11(8-22(16)18(25)13(14)9-23)5-10-6-12(24)3-4-15(10)21-17;;/h3-7,23-24,28H,2,8-9H2,1H3,(H,26,27);;/q;2*+1/p-1
InChIKeyYDXUCVGOGIDHLM-UHFFFAOYSA-M
MW427.34 g/mol
LogP-6.02
Rot. Bonds4

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

disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate (PubChem CID 53463210) has the molecular formula C20H17N2Na2O6+ and a molecular weight of 427.34 g/mol. Its IUPAC name is disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate.

Molecular Properties

Compound Namedisodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate
PubChem CID53463210
Molecular FormulaC20H17N2Na2O6+
Molecular Weight427.34 g/mol
Exact Mass427.09
IUPAC Namedisodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate
SMILESCCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3cc(O)ccc3nc1-2.[Na+].[Na+]
InChIInChI=1S/C20H18N2O6.2Na/c1-2-20(28,19(26)27)14-7-16-17-11(8-22(16)18(25)13(14)9-23)5-10-6-12(24)3-4-15(10)21-17;;/h3-7,23-24,28H,2,8-9H2,1H3,(H,26,27);;/q;2*+1/p-1
InChIKeyYDXUCVGOGIDHLM-UHFFFAOYSA-M
XLogP-6.02
TPSA135.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 5-6.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate with MolForge

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Related Compounds

2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate
CID 91929323
(2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid
CID 46180589
(2R)-2-[8-(acetyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
CID 71479730
(2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
CID 100946428
[2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate
CID 143485015
[7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane
CID 142026327
5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
CID 10450406
ethane;2-hydroxy-2-[2-hydroxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 145495911
[2-hydroxy-7-[(1R)-1-hydroxyethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 146416809
ethyl-(7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)phosphinous acid
CID 176554330
(2S)-2-[6-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
CID 51356272
20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione;3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoate;hydrate
CID 169429229

Frequently Asked Questions

What is the IUPAC name of disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate?
The IUPAC name of disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate (CID 53463210) is disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate.
What is the SMILES notation for disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate?
The canonical SMILES for disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate is CCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3cc(O)ccc3nc1-2.[Na+].[Na+].
What is the InChIKey of disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate?
The InChIKey is YDXUCVGOGIDHLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N2O6.2Na/c1-2-20(28,19(26)27)14-7-16-17-11(8-22(16)18(25)13(14)9-23)5-10-6-12(24)3-4-15(10)21-17;;/h3-7,23-24,28H,2,8-9H2,1H3,(H,26,27);;/q;2*+1/p-1.
What are the key properties of disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate?
disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate has a molecular weight of 427.34 g/mol, XLogP of -6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate is sourced from PubChem (CID 53463210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).