N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate

C34H32ClN11O9 — CID 157246078

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate (PubChem CID 157246078) has the molecular formula C34H32ClN11O9 and a molecular weight of 774.15 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate
• PubChem CID: 157246078
• Molecular Formula: C34H32ClN11O9
• Molecular Weight: 774.15 g/mol
• Exact Mass: 773.21
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate
• SMILES: COC(=O)C#CC(=O)OC.COC(=O)c1n[nH]nc1C(=O)OC.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N
• InChI: InChI=1S/C22H19ClN8O.C6H7N3O4.C6H6O4/c1-12-5-20(25)28-13(2)17(12)10-27-22(32)21-19(8-24)29-31(30-21)11-14-3-4-18-15(6-14)7-16(23)9-26-18;1-12-5(10)3-4(6(11)13-2)8-9-7-3;1-9-5(7)3-4-6(8)10-2/h3-7,9H,10-11H2,1-2H3,(H2,25,28)(H,27,32);1-2H3,(H,7,8,9);1-2H3
• InChIKey: AVTYUUIDATXVRL-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 282.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.15
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate (CID 157246078) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate is COC(=O)C#CC(=O)OC.COC(=O)c1n[nH]nc1C(=O)OC.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate?

The InChIKey is AVTYUUIDATXVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O.C6H7N3O4.C6H6O4/c1-12-5-20(25)28-13(2)17(12)10-27-22(32)21-19(8-24)29-31(30-21)11-14-3-4-18-15(6-14)7-16(23)9-26-18;1-12-5(10)3-4(6(11)13-2)8-9-7-3;1-9-5(7)3-4-6(8)10-2/h3-7,9H,10-11H2,1-2H3,(H2,25,28)(H,27,32);1-2H3,(H,7,8,9);1-2H3.

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate has a molecular weight of 774.15 g/mol, XLogP of 1.64, 7 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]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate is sourced from PubChem (CID 157246078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).