lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide

C39H25Cl2LiN8O5 — CID 158577660

IUPAClithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncc(C#N)cc12.N#Cc1cnc2c(c1)c(C(=O)O)cn2Cc1ccc2ncc(Cl)cc2c1.[Li+].[OH-]
InChIInChI=1S/C20H13ClN4O2.C19H11ClN4O2.Li.H2O/c1-27-20(26)17-11-25(19-16(17)5-13(7-22)8-24-19)10-12-2-3-18-14(4-12)6-15(21)9-23-18;20-14-5-13-3-11(1-2-17(13)22-8-14)9-24-10-16(19(25)26)15-4-12(6-21)7-23-18(15)24;;/h2-6,8-9,11H,10H2,1H3;1-5,7-8,10H,9H2,(H,25,26);;1H2/q;;+1;/p-1
InChIKeyHSWAAZCBTYFHLJ-UHFFFAOYSA-M
MW763.53 g/mol
LogP4.63
Rot. Bonds6

About lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide

lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide (PubChem CID 158577660) has the molecular formula C39H25Cl2LiN8O5 and a molecular weight of 763.53 g/mol. Its IUPAC name is lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide
PubChem CID158577660
Molecular FormulaC39H25Cl2LiN8O5
Molecular Weight763.53 g/mol
Exact Mass762.15
IUPAC Namelithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncc(C#N)cc12.N#Cc1cnc2c(c1)c(C(=O)O)cn2Cc1ccc2ncc(Cl)cc2c1.[Li+].[OH-]
InChIInChI=1S/C20H13ClN4O2.C19H11ClN4O2.Li.H2O/c1-27-20(26)17-11-25(19-16(17)5-13(7-22)8-24-19)10-12-2-3-18-14(4-12)6-15(21)9-23-18;20-14-5-13-3-11(1-2-17(13)22-8-14)9-24-10-16(19(25)26)15-4-12(6-21)7-23-18(15)24;;/h2-6,8-9,11H,10H2,1H3;1-5,7-8,10H,9H2,(H,25,26);;1H2/q;;+1;/p-1
InChIKeyHSWAAZCBTYFHLJ-UHFFFAOYSA-M
XLogP4.63
TPSA202.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate
CID 134178184
methyl 1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 134177975
2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 138658683
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-b]pyridine-3-carboxamide
CID 135354581
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane
CID 159532083
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
CID 158099732
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158510264

Frequently Asked Questions

What is the IUPAC name of lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide?
The IUPAC name of lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide (CID 158577660) is lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide.
What is the SMILES notation for lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide?
The canonical SMILES for lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide is COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncc(C#N)cc12.N#Cc1cnc2c(c1)c(C(=O)O)cn2Cc1ccc2ncc(Cl)cc2c1.[Li+].[OH-].
What is the InChIKey of lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide?
The InChIKey is HSWAAZCBTYFHLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13ClN4O2.C19H11ClN4O2.Li.H2O/c1-27-20(26)17-11-25(19-16(17)5-13(7-22)8-24-19)10-12-2-3-18-14(4-12)6-15(21)9-23-18;20-14-5-13-3-11(1-2-17(13)22-8-14)9-24-10-16(19(25)26)15-4-12(6-21)7-23-18(15)24;;/h2-6,8-9,11H,10H2,1H3;1-5,7-8,10H,9H2,(H,25,26);;1H2/q;;+1;/p-1.
What are the key properties of lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide?
lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide has a molecular weight of 763.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 158577660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).