7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H26N7O4S+ — CID 142369214

About 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 142369214) has the molecular formula C28H26N7O4S+ and a molecular weight of 556.63 g/mol. Its IUPAC name is 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 142369214
• Molecular Formula: C28H26N7O4S+
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.18
• IUPAC Name: 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)[NH+]4c2ccc(Oc3cccnn3)cc2C)C1
• InChI: InChI=1S/C28H25N7O4S/c1-3-22(36)34-13-5-6-17(15-34)31-26(37)25-24-23-20(10-12-29-27(23)40-25)35(28(38)32-24)19-9-8-18(14-16(19)2)39-21-7-4-11-30-33-21/h3-4,7-12,14,17H,1,5-6,13,15H2,2H3,(H,31,37)(H,32,38)/p+1/t17-/m1/s1
• InChIKey: VRPBQZRFWAWZCE-QGZVFWFLSA-O
• XLogP: 3.49
• TPSA: 130.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 142369214) is 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)[NH+]4c2ccc(Oc3cccnn3)cc2C)C1.

What is the InChIKey of 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is VRPBQZRFWAWZCE-QGZVFWFLSA-O. The full InChI is InChI=1S/C28H25N7O4S/c1-3-22(36)34-13-5-6-17(15-34)31-26(37)25-24-23-20(10-12-29-27(23)40-25)35(28(38)32-24)19-9-8-18(14-16(19)2)39-21-7-4-11-30-33-21/h3-4,7-12,14,17H,1,5-6,13,15H2,2H3,(H,31,37)(H,32,38)/p+1/t17-/m1/s1.

What are the key properties of 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 556.63 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 142369214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).