dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate

C61H54Cl4K2N12O9 — CID 161005806

IUPACdipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate
SMILESCCOC(=O)c1c2c(N)cccc2nn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1n[nH]c2cccc(N)c12.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cccc(N)c12.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C20H17ClN4O2.C10H7Cl2N.C10H11N3O2.CH2O3.2K.H/c1-2-27-20(26)19-18-15(22)4-3-5-17(18)25(24-19)11-12-6-7-16-13(8-12)9-14(21)10-23-16;1-2-27-20(26)19-18-15(22)4-3-5-17(18)24-25(19)11-12-6-7-16-13(8-12)9-14(21)10-23-16;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-15-10(14)9-8-6(11)4-3-5-7(8)12-13-9;2-1-4-3;;;/h2*3-10H,2,11,22H2,1H3;1-4,6H,5H2;3-5H,2,11H2,1H3,(H,12,13);1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyZKQPVBLAPUQERP-UHFFFAOYSA-M
MW1319.19 g/mol
LogP5.59
Rot. Bonds12

About dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate

dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate (PubChem CID 161005806) has the molecular formula C61H54Cl4K2N12O9 and a molecular weight of 1319.19 g/mol. Its IUPAC name is dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate
PubChem CID161005806
Molecular FormulaC61H54Cl4K2N12O9
Molecular Weight1319.19 g/mol
Exact Mass1316.22
IUPAC Namedipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate
SMILESCCOC(=O)c1c2c(N)cccc2nn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1n[nH]c2cccc(N)c12.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cccc(N)c12.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C20H17ClN4O2.C10H7Cl2N.C10H11N3O2.CH2O3.2K.H/c1-2-27-20(26)19-18-15(22)4-3-5-17(18)25(24-19)11-12-6-7-16-13(8-12)9-14(21)10-23-16;1-2-27-20(26)19-18-15(22)4-3-5-17(18)24-25(19)11-12-6-7-16-13(8-12)9-14(21)10-23-16;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-15-10(14)9-8-6(11)4-3-5-7(8)12-13-9;2-1-4-3;;;/h2*3-10H,2,11,22H2,1H3;1-4,6H,5H2;3-5H,2,11H2,1H3,(H,12,13);1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyZKQPVBLAPUQERP-UHFFFAOYSA-M
XLogP5.59
TPSA309.31 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.19
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate?
The IUPAC name of dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate (CID 161005806) is dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate.
What is the SMILES notation for dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate?
The canonical SMILES for dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate is CCOC(=O)c1c2c(N)cccc2nn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1n[nH]c2cccc(N)c12.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cccc(N)c12.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate?
The InChIKey is ZKQPVBLAPUQERP-UHFFFAOYSA-M. The full InChI is InChI=1S/2C20H17ClN4O2.C10H7Cl2N.C10H11N3O2.CH2O3.2K.H/c1-2-27-20(26)19-18-15(22)4-3-5-17(18)25(24-19)11-12-6-7-16-13(8-12)9-14(21)10-23-16;1-2-27-20(26)19-18-15(22)4-3-5-17(18)24-25(19)11-12-6-7-16-13(8-12)9-14(21)10-23-16;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-15-10(14)9-8-6(11)4-3-5-7(8)12-13-9;2-1-4-3;;;/h2*3-10H,2,11,22H2,1H3;1-4,6H,5H2;3-5H,2,11H2,1H3,(H,12,13);1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate?
dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate has a molecular weight of 1319.19 g/mol, XLogP of 5.59, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate is sourced from PubChem (CID 161005806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).