N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate

C62H47Cl4N13O7 — CID 159415801

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 159415801) has the molecular formula C62H47Cl4N13O7 and a molecular weight of 1227.95 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 159415801
• Molecular Formula: C62H47Cl4N13O7
• Molecular Weight: 1227.95 g/mol
• Exact Mass: 1225.25
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2c1C(=O)CC=C2.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2c1C(=O)CC=C2
• InChI: InChI=1S/C26H23ClN6O2.C18H12Cl2N4O2.C18H12ClN3O3/c1-14-8-23(28)31-15(2)19(14)12-30-26(35)25-24-21(4-3-5-22(24)34)33(32-25)13-16-6-7-20-17(9-16)10-18(27)11-29-20;1-26-18(25)16-15-14(4-5-21-17(15)20)24(23-16)9-10-2-3-13-11(6-10)7-12(19)8-22-13;19-12-7-11-6-10(4-5-13(11)20-8-12)9-22-14-2-1-3-15(23)16(14)17(21-22)18(24)25/h3-4,6-11H,5,12-13H2,1-2H3,(H2,28,31)(H,30,35);2-8H,9H2,1H3;1-2,4-8H,3,9H2,(H,24,25)
• InChIKey: LPDKFKKURVGFLM-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 270.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.95
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate (CID 159415801) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2c1C(=O)CC=C2.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2c1C(=O)CC=C2.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The InChIKey is LPDKFKKURVGFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2.C18H12Cl2N4O2.C18H12ClN3O3/c1-14-8-23(28)31-15(2)19(14)12-30-26(35)25-24-21(4-3-5-22(24)34)33(32-25)13-16-6-7-20-17(9-16)10-18(27)11-29-20;1-26-18(25)16-15-14(4-5-21-17(15)20)24(23-16)9-10-2-3-13-11(6-10)7-12(19)8-22-13;19-12-7-11-6-10(4-5-13(11)20-8-12)9-22-14-2-1-3-15(23)16(14)17(21-22)18(24)25/h3-4,6-11H,5,12-13H2,1-2H3,(H2,28,31)(H,30,35);2-8H,9H2,1H3;1-2,4-8H,3,9H2,(H,24,25).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 1227.95 g/mol, XLogP of 11.81, 11 rotatable bonds, 3 hydrogen bond donors, and 18 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]-4-oxo-5H-indazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-4-oxo-5H-indazole-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 159415801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).