sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide

C34H27Cl2N4NaO5 — CID 157206630

IUPACsodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide
SMILESCCOC(=O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)c1.[Na+].[OH-]
InChIInChI=1S/C18H15ClN2O2.C16H11ClN2O2.Na.H2O/c1-2-23-18(22)15-7-13(9-20-10-15)5-12-3-4-17-14(6-12)8-16(19)11-21-17;17-14-6-12-4-10(1-2-15(12)19-9-14)3-11-5-13(16(20)21)8-18-7-11;;/h3-4,6-11H,2,5H2,1H3;1-2,4-9H,3H2,(H,20,21);;1H2/q;;+1;/p-1
InChIKeyARKVPYZDTXWZAV-UHFFFAOYSA-M
MW665.51 g/mol
LogP4.45
Rot. Bonds7

About sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide

sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide (PubChem CID 157206630) has the molecular formula C34H27Cl2N4NaO5 and a molecular weight of 665.51 g/mol. Its IUPAC name is sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide
PubChem CID157206630
Molecular FormulaC34H27Cl2N4NaO5
Molecular Weight665.51 g/mol
Exact Mass664.13
IUPAC Namesodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide
SMILESCCOC(=O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)c1.[Na+].[OH-]
InChIInChI=1S/C18H15ClN2O2.C16H11ClN2O2.Na.H2O/c1-2-23-18(22)15-7-13(9-20-10-15)5-12-3-4-17-14(6-12)8-16(19)11-21-17;17-14-6-12-4-10(1-2-15(12)19-9-14)3-11-5-13(16(20)21)8-18-7-11;;/h3-4,6-11H,2,5H2,1H3;1-2,4-9H,3H2,(H,20,21);;1H2/q;;+1;/p-1
InChIKeyARKVPYZDTXWZAV-UHFFFAOYSA-M
XLogP4.45
TPSA145.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-7-carboxylic acid
CID 57394447
Ethyl 6-chloro-8-methyl-4-{[4-(propoxycarbonyl)phenyl]amino}quinoline-3-carboxylate
CID 1564560
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-9-carboxylic acid
CID 57394446
US10201546, Example 8
CID 118031252
CID 16192566
CID 16192566
Ethyl 4-chloro-6-methylquinoline-3-carboxylate
CID 1479091
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxylic acid
CID 155569091
1,7-Phenanthroline-3-carboxylic acid, 4-chloro-, ethyl ester
CID 317999
Ethyl 4-(3-ethoxycarbonylquinolin-4-yl)quinoline-3-carboxylate
CID 15250003
8-Quinolinecarboxylic acid, (4-chlorophenyl)methyl ester
CID 154454
Methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate
CID 67961175
Ethyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 156300714

Frequently Asked Questions

What is the IUPAC name of sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide?
The IUPAC name of sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide (CID 157206630) is sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide?
The canonical SMILES for sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide is CCOC(=O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)c1.[Na+].[OH-].
What is the InChIKey of sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide?
The InChIKey is ARKVPYZDTXWZAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15ClN2O2.C16H11ClN2O2.Na.H2O/c1-2-23-18(22)15-7-13(9-20-10-15)5-12-3-4-17-14(6-12)8-16(19)11-21-17;17-14-6-12-4-10(1-2-15(12)19-9-14)3-11-5-13(16(20)21)8-18-7-11;;/h3-4,6-11H,2,5H2,1H3;1-2,4-9H,3H2,(H,20,21);;1H2/q;;+1;/p-1.
What are the key properties of sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide?
sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide has a molecular weight of 665.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 157206630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).