N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline

C41H34Cl4N12O — CID 157330475

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nn1.ClCc1ccc2ncc(Cl)cc2c1.[N-]=[N+]=NCc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C21H20ClN7O.C10H7Cl2N.C10H7ClN4/c1-12-5-20(23)26-13(2)17(12)9-25-21(30)19-11-29(28-27-19)10-14-3-4-18-15(6-14)7-16(22)8-24-18;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;11-9-4-8-3-7(5-14-15-12)1-2-10(8)13-6-9/h3-8,11H,9-10H2,1-2H3,(H2,23,26)(H,25,30);1-4,6H,5H2;1-4,6H,5H2
InChIKeyBFFOAHKVMNXHLI-UHFFFAOYSA-N
MW852.62 g/mol
LogP10.38
Rot. Bonds8

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline (PubChem CID 157330475) has the molecular formula C41H34Cl4N12O and a molecular weight of 852.62 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline
PubChem CID157330475
Molecular FormulaC41H34Cl4N12O
Molecular Weight852.62 g/mol
Exact Mass850.17
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nn1.ClCc1ccc2ncc(Cl)cc2c1.[N-]=[N+]=NCc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C21H20ClN7O.C10H7Cl2N.C10H7ClN4/c1-12-5-20(23)26-13(2)17(12)9-25-21(30)19-11-29(28-27-19)10-14-3-4-18-15(6-14)7-16(22)8-24-18;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;11-9-4-8-3-7(5-14-15-12)1-2-10(8)13-6-9/h3-8,11H,9-10H2,1-2H3,(H2,23,26)(H,25,30);1-4,6H,5H2;1-4,6H,5H2
InChIKeyBFFOAHKVMNXHLI-UHFFFAOYSA-N
XLogP10.38
TPSA186.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.62
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline with MolForge

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Related Compounds

N-(2-amino-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
CID 129103576
N-((6-Amino-4-chloro-2-methylpyridin-3-yl)methyl)-1-((2-methylquinolin-6-yl)methyl)-1H-1,2,3-triazole-4-carboxamide
CID 56836060
Plasma kallikrein-IN-4
CID 58081326
N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1-((7-chloroquinolin-2-yl)methyl)-1H-1,2,3-triazole-4-carboxamide
CID 58081333
US10301284, Example 115
CID 134178693
US10301284, Example 93
CID 134178792
3-amino-6-(8-chloroquinolin-6-yl)-N-[(1R)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide
CID 154604322
N-[1-(6-amino-2,4-dimethyl-3-pyridinyl)cyclopropyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
CID 58081291
US9670212, 148 3-amino-N-{[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl}pyrazine-2-carboxamide
CID 56944312
N-((6-Amino-2,4-dimethylpyridin-3-yl)methyl)-1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamide
CID 58081249
US10981893, Example 25
CID 124173179
US10399961, Example 1
CID 129103409

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline (CID 157330475) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nn1.ClCc1ccc2ncc(Cl)cc2c1.[N-]=[N+]=NCc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline?
The InChIKey is BFFOAHKVMNXHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O.C10H7Cl2N.C10H7ClN4/c1-12-5-20(23)26-13(2)17(12)9-25-21(30)19-11-29(28-27-19)10-14-3-4-18-15(6-14)7-16(22)8-24-18;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;11-9-4-8-3-7(5-14-15-12)1-2-10(8)13-6-9/h3-8,11H,9-10H2,1-2H3,(H2,23,26)(H,25,30);1-4,6H,5H2;1-4,6H,5H2.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline has a molecular weight of 852.62 g/mol, XLogP of 10.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;6-(azidomethyl)-3-chloroquinoline;3-chloro-6-(chloromethyl)quinoline is sourced from PubChem (CID 157330475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).