11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C22H24Cl2N8O2 — CID 171466348

About 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 171466348) has the molecular formula C22H24Cl2N8O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 171466348
• Molecular Formula: C22H24Cl2N8O2
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.14
• IUPAC Name: 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: [H]/N=C/C(=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(Cl)nn32)cc1Cl)C(C)(C)O
• InChI: InChI=1S/C22H24Cl2N8O2/c1-21(2)7-12(13-10-26-17-6-16(24)31-32(17)18(13)21)20(33)28-11-5-14(23)19(27-9-11)30-29-15(8-25)22(3,4)34/h5-6,8-10,12,25,34H,7H2,1-4H3,(H,27,30)(H,28,33)/b25-8+,29-15+
• InChIKey: IKKTUHMAAFSJPR-MPTIFMLDSA-N
• XLogP: 4.02
• TPSA: 140.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 171466348) is 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is [H]/N=C/C(=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(Cl)nn32)cc1Cl)C(C)(C)O.

What is the InChIKey of 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is IKKTUHMAAFSJPR-MPTIFMLDSA-N. The full InChI is InChI=1S/C22H24Cl2N8O2/c1-21(2)7-12(13-10-26-17-6-16(24)31-32(17)18(13)21)20(33)28-11-5-14(23)19(27-9-11)30-29-15(8-25)22(3,4)34/h5-6,8-10,12,25,34H,7H2,1-4H3,(H,27,30)(H,28,33)/b25-8+,29-15+.

What are the key properties of 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 503.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 171466348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).