N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide

C22H19ClN8O — CID 140929552

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide (PubChem CID 140929552) has the molecular formula C22H19ClN8O and a molecular weight of 446.90 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide
• PubChem CID: 140929552
• Molecular Formula: C22H19ClN8O
• Molecular Weight: 446.90 g/mol
• Exact Mass: 446.14
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide
• SMILES: [C-]#[N+]c1nc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1
• InChI: InChI=1S/C22H19ClN8O/c1-12-6-19(24)28-13(2)17(12)10-27-21(32)20-29-22(25-3)31(30-20)11-14-4-5-18-15(7-14)8-16(23)9-26-18/h4-9H,10-11H2,1-2H3,(H2,24,28)(H,27,32)
• InChIKey: GOTHICIWVJRIKB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.90
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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]-5-isocyano-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide (CID 140929552) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide is [C-]#[N+]c1nc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide?

The InChIKey is GOTHICIWVJRIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O/c1-12-6-19(24)28-13(2)17(12)10-27-21(32)20-29-22(25-3)31(30-20)11-14-4-5-18-15(7-14)8-16(23)9-26-18/h4-9H,10-11H2,1-2H3,(H2,24,28)(H,27,32).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide has a molecular weight of 446.90 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-isocyano-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 140929552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).