methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate

C21H20Cl2N8O3 — CID 164600006

About methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate

methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate (PubChem CID 164600006) has the molecular formula C21H20Cl2N8O3 and a molecular weight of 503.35 g/mol. Its IUPAC name is methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate.

Molecular Properties

• Compound Name: methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate
• PubChem CID: 164600006
• Molecular Formula: C21H20Cl2N8O3
• Molecular Weight: 503.35 g/mol
• Exact Mass: 502.10
• IUPAC Name: methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate
• SMILES: [H]/N=C/C(=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(Cl)nn32)cc1Cl)C(=O)OC
• InChI: InChI=1S/C21H20Cl2N8O3/c1-21(2)6-11(12-9-25-16-5-15(23)30-31(16)17(12)21)19(32)27-10-4-13(22)18(26-8-10)29-28-14(7-24)20(33)34-3/h4-5,7-9,11,24H,6H2,1-3H3,(H,26,29)(H,27,32)/b24-7+,28-14+
• InChIKey: VNYZNDDYGKGXMM-ABQHGMKUSA-N
• XLogP: 3.43
• TPSA: 146.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate?

The IUPAC name of methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate (CID 164600006) is methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate.

What is the SMILES notation for methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate?

The canonical SMILES for methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate is [H]/N=C/C(=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(Cl)nn32)cc1Cl)C(=O)OC.

What is the InChIKey of methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate?

The InChIKey is VNYZNDDYGKGXMM-ABQHGMKUSA-N. The full InChI is InChI=1S/C21H20Cl2N8O3/c1-21(2)6-11(12-9-25-16-5-15(23)30-31(16)17(12)21)19(32)27-10-4-13(22)18(26-8-10)29-28-14(7-24)20(33)34-3/h4-5,7-9,11,24H,6H2,1-3H3,(H,26,29)(H,27,32)/b24-7+,28-14+.

What are the key properties of methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate?

methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate has a molecular weight of 503.35 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate is sourced from PubChem (CID 164600006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).