dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate

C16H18K2N2O8 — CID 159975421

IUPACdipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate
SMILESCOC(=O)C[C@@H](Cc1ccc2[nH]ncc2c1CO)C(=O)OC.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C15H18N2O5.CH2O3.2K/c1-21-14(19)6-10(15(20)22-2)5-9-3-4-13-11(7-16-17-13)12(9)8-18;2-1(3)4;;/h3-4,7,10,18H,5-6,8H2,1-2H3,(H,16,17);(H2,2,3,4);;/q;;2*+1/p-2/t10-;;;/m1.../s1
InChIKeyYIZWZJPBWBBFFW-FYBBWCNBSA-L
MW444.52 g/mol
LogP-7.49
Rot. Bonds6

About dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate

dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate (PubChem CID 159975421) has the molecular formula C16H18K2N2O8 and a molecular weight of 444.52 g/mol. Its IUPAC name is dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate.

Molecular Properties

Compound Namedipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate
PubChem CID159975421
Molecular FormulaC16H18K2N2O8
Molecular Weight444.52 g/mol
Exact Mass444.03
IUPAC Namedipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate
SMILESCOC(=O)C[C@@H](Cc1ccc2[nH]ncc2c1CO)C(=O)OC.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C15H18N2O5.CH2O3.2K/c1-21-14(19)6-10(15(20)22-2)5-9-3-4-13-11(7-16-17-13)12(9)8-18;2-1(3)4;;/h3-4,7,10,18H,5-6,8H2,1-2H3,(H,16,17);(H2,2,3,4);;/q;;2*+1/p-2/t10-;;;/m1.../s1
InChIKeyYIZWZJPBWBBFFW-FYBBWCNBSA-L
XLogP-7.49
TPSA164.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 5-7.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate?
The IUPAC name of dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate (CID 159975421) is dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate.
What is the SMILES notation for dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate?
The canonical SMILES for dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate is COC(=O)C[C@@H](Cc1ccc2[nH]ncc2c1CO)C(=O)OC.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate?
The InChIKey is YIZWZJPBWBBFFW-FYBBWCNBSA-L. The full InChI is InChI=1S/C15H18N2O5.CH2O3.2K/c1-21-14(19)6-10(15(20)22-2)5-9-3-4-13-11(7-16-17-13)12(9)8-18;2-1(3)4;;/h3-4,7,10,18H,5-6,8H2,1-2H3,(H,16,17);(H2,2,3,4);;/q;;2*+1/p-2/t10-;;;/m1.../s1.
What are the key properties of dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate?
dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate has a molecular weight of 444.52 g/mol, XLogP of -7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;dimethyl (2R)-2-[[4-(hydroxymethyl)-1H-indazol-5-yl]methyl]butanedioate;carbonate is sourced from PubChem (CID 159975421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).