sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide

C36H27Cl2N6NaO5 — CID 157074503

IUPACsodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide
SMILESC.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(Cl)cc3c2)c1.N#Cc1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.[Na+].[OH-]
InChIInChI=1S/C18H12ClN3O2.C17H10ClN3O2.CH4.Na.H2O/c1-24-18(23)12-2-3-21-16(8-12)6-11-4-13-7-15(19)10-22-17(13)14(5-11)9-20;18-14-6-12-3-10(4-13(8-19)16(12)21-9-14)5-15-7-11(17(22)23)1-2-20-15;;;/h2-5,7-8,10H,6H2,1H3;1-4,6-7,9H,5H2,(H,22,23);1H4;;1H2/q;;;+1;/p-1
InChIKeyACUWSKSIQDTVCD-UHFFFAOYSA-M
MW717.55 g/mol
LogP4.44
Rot. Bonds6

About sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide

sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide (PubChem CID 157074503) has the molecular formula C36H27Cl2N6NaO5 and a molecular weight of 717.55 g/mol. Its IUPAC name is sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide
PubChem CID157074503
Molecular FormulaC36H27Cl2N6NaO5
Molecular Weight717.55 g/mol
Exact Mass716.13
IUPAC Namesodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide
SMILESC.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(Cl)cc3c2)c1.N#Cc1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.[Na+].[OH-]
InChIInChI=1S/C18H12ClN3O2.C17H10ClN3O2.CH4.Na.H2O/c1-24-18(23)12-2-3-21-16(8-12)6-11-4-13-7-15(19)10-22-17(13)14(5-11)9-20;18-14-6-12-3-10(4-13(8-19)16(12)21-9-14)5-15-7-11(17(22)23)1-2-20-15;;;/h2-5,7-8,10H,6H2,1H3;1-4,6-7,9H,5H2,(H,22,23);1H4;;1H2/q;;;+1;/p-1
InChIKeyACUWSKSIQDTVCD-UHFFFAOYSA-M
XLogP4.44
TPSA192.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(2-Chloro-3-pyridinyl)phenyl]-3,6-dimethylquinoline-4-carboxylic acid
CID 145968746
Methyl 2-((3-chloro-8-fluoroquinolin-6-yl)methyl)isonicotinate
CID 118665111
2-((3-Chloro-8-fluoroquinolin-6-yl)methyl)isonicotinic acid
CID 118665359
Methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118668880
Ethyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 156300714
(5-Fluoroquinolin-8-yl)methyl 2-chloroquinoline-4-carboxylate
CID 56007115
Methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate
CID 67961949
7-Chloroquinoline-4-carboxylic acid;6-methylquinoline-4-carboxylic acid
CID 69556532
(7-Chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate
CID 87888584
[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate
CID 90304747
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate
CID 90304748
[(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate
CID 117694089

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide?
The IUPAC name of sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide (CID 157074503) is sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide.
What is the SMILES notation for sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide?
The canonical SMILES for sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide is C.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(Cl)cc3c2)c1.N#Cc1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.[Na+].[OH-].
What is the InChIKey of sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide?
The InChIKey is ACUWSKSIQDTVCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12ClN3O2.C17H10ClN3O2.CH4.Na.H2O/c1-24-18(23)12-2-3-21-16(8-12)6-11-4-13-7-15(19)10-22-17(13)14(5-11)9-20;18-14-6-12-3-10(4-13(8-19)16(12)21-9-14)5-15-7-11(17(22)23)1-2-20-15;;;/h2-5,7-8,10H,6H2,1H3;1-4,6-7,9H,5H2,(H,22,23);1H4;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide?
sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide has a molecular weight of 717.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide is sourced from PubChem (CID 157074503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).