N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate

C56H52Cl4I2N12O6 — CID 159774039

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate (PubChem CID 159774039) has the molecular formula C56H52Cl4I2N12O6 and a molecular weight of 1384.73 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate
• PubChem CID: 159774039
• Molecular Formula: C56H52Cl4I2N12O6
• Molecular Weight: 1384.73 g/mol
• Exact Mass: 1382.10
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1I.CCOC(=O)c1cn[nH]c1I.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(C)O.ClCc1ccc2ncc(Cl)cc2c1
• InChI: InChI=1S/C24H25ClN6O2.C16H13ClIN3O2.C10H7Cl2N.C6H7IN2O2/c1-13-6-22(26)29-14(2)19(13)10-28-24(33)20-12-31(30-23(20)15(3)32)11-16-4-5-21-17(7-16)8-18(25)9-27-21;1-2-23-16(22)13-9-21(20-15(13)18)8-10-3-4-14-11(5-10)6-12(17)7-19-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-11-6(10)4-3-8-9-5(4)7/h4-9,12,15,32H,10-11H2,1-3H3,(H2,26,29)(H,28,33);3-7,9H,2,8H2,1H3;1-4,6H,5H2;3H,2H2,1H3,(H,8,9)
• InChIKey: NGMOMQIXFCDNBO-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 243.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.73
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate (CID 159774039) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1I.CCOC(=O)c1cn[nH]c1I.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(C)O.ClCc1ccc2ncc(Cl)cc2c1.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate?

The InChIKey is NGMOMQIXFCDNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2.C16H13ClIN3O2.C10H7Cl2N.C6H7IN2O2/c1-13-6-22(26)29-14(2)19(13)10-28-24(33)20-12-31(30-23(20)15(3)32)11-16-4-5-21-17(7-16)8-18(25)9-27-21;1-2-23-16(22)13-9-21(20-15(13)18)8-10-3-4-14-11(5-10)6-12(17)7-19-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-11-6(10)4-3-8-9-5(4)7/h4-9,12,15,32H,10-11H2,1-3H3,(H2,26,29)(H,28,33);3-7,9H,2,8H2,1H3;1-4,6H,5H2;3H,2H2,1H3,(H,8,9).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate has a molecular weight of 1384.73 g/mol, XLogP of 12.44, 13 rotatable bonds, 4 hydrogen bond donors, and 16 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]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 159774039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).