lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide

C82H69Cl6LiN20O8 — CID 161392968

IUPAClithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.CCOC(=O)c1ccc2ccc(Cl)nc2c1.O=C(Cl)c1ccc2ccc(Cl)nc2c1.O=C(O)c1ccc2ccc(Cl)nc2c1.[Li+].[OH-]
InChIInChI=1S/2C20H17ClN6O.C12H10ClNO2.C10H5Cl2NO.C10H6ClNO2.C10H13N5.Li.H2O/c2*1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)14-7-6-13-8-9-17(21)23-16(13)10-14;1-2-16-12(15)9-4-3-8-5-6-11(13)14-10(8)7-9;11-9-4-3-6-1-2-7(10(12)14)5-8(6)13-9;11-9-4-3-6-1-2-7(10(13)14)5-8(6)12-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-12H,1-2H3,(H,24,25,28);3-7H,2H2,1H3;1-5H;1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13);;1H2/q;;;;;;+1;/p-1
InChIKeyVTFRDXBIPHFFOH-UHFFFAOYSA-M
MW1682.24 g/mol
LogP16.00
Rot. Bonds14

About lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide

lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide (PubChem CID 161392968) has the molecular formula C82H69Cl6LiN20O8 and a molecular weight of 1682.24 g/mol. Its IUPAC name is lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide.

Molecular Properties

Compound Namelithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide
PubChem CID161392968
Molecular FormulaC82H69Cl6LiN20O8
Molecular Weight1682.24 g/mol
Exact Mass1678.39
IUPAC Namelithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.CCOC(=O)c1ccc2ccc(Cl)nc2c1.O=C(Cl)c1ccc2ccc(Cl)nc2c1.O=C(O)c1ccc2ccc(Cl)nc2c1.[Li+].[OH-]
InChIInChI=1S/2C20H17ClN6O.C12H10ClNO2.C10H5Cl2NO.C10H6ClNO2.C10H13N5.Li.H2O/c2*1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)14-7-6-13-8-9-17(21)23-16(13)10-14;1-2-16-12(15)9-4-3-8-5-6-11(13)14-10(8)7-9;11-9-4-3-6-1-2-7(10(12)14)5-8(6)13-9;11-9-4-3-6-1-2-7(10(13)14)5-8(6)12-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-12H,1-2H3,(H,24,25,28);3-7H,2H2,1H3;1-5H;1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13);;1H2/q;;;;;;+1;/p-1
InChIKeyVTFRDXBIPHFFOH-UHFFFAOYSA-M
XLogP16.00
TPSA390.14 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.24
LogP ≤ 516.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

isoquinoline-3-carbonyl chloride;isoquinoline-3-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide)
CID 159013884
6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);quinoline-7-carbonyl chloride;quinoline-7-carboxylic acid
CID 159219609
CID 159615385
CID 159615385
bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine
CID 159813550
sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate
CID 160573809
3-fluoronaphthalene-2-carbonyl chloride;3-fluoronaphthalene-2-carboxylic acid;bis(3-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 160772077
4-chloro-2-(4-fluorophenyl)quinoline-7-carboxylic acid;4-chloro-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide;2-(4-fluorophenyl)-4-imidazol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 161779653

Frequently Asked Questions

What is the IUPAC name of lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
The IUPAC name of lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide (CID 161392968) is lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide.
What is the SMILES notation for lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
The canonical SMILES for lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.CCOC(=O)c1ccc2ccc(Cl)nc2c1.O=C(Cl)c1ccc2ccc(Cl)nc2c1.O=C(O)c1ccc2ccc(Cl)nc2c1.[Li+].[OH-].
What is the InChIKey of lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
The InChIKey is VTFRDXBIPHFFOH-UHFFFAOYSA-M. The full InChI is InChI=1S/2C20H17ClN6O.C12H10ClNO2.C10H5Cl2NO.C10H6ClNO2.C10H13N5.Li.H2O/c2*1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)14-7-6-13-8-9-17(21)23-16(13)10-14;1-2-16-12(15)9-4-3-8-5-6-11(13)14-10(8)7-9;11-9-4-3-6-1-2-7(10(12)14)5-8(6)13-9;11-9-4-3-6-1-2-7(10(13)14)5-8(6)12-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-12H,1-2H3,(H,24,25,28);3-7H,2H2,1H3;1-5H;1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13);;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide has a molecular weight of 1682.24 g/mol, XLogP of 16.00, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;bis(2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloroquinoline-7-carbonyl chloride;2-chloroquinoline-7-carboxylic acid;ethyl 2-chloroquinoline-7-carboxylate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide is sourced from PubChem (CID 161392968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).