6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H21N7O4S — CID 129220638

About 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220638) has the molecular formula C26H21N7O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220638
• Molecular Formula: C26H21N7O4S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.14
• IUPAC Name: 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)nn2)C1
• InChI: InChI=1S/C26H21N7O4S/c1-2-20(34)32-13-11-15(14-32)28-24(35)23-22-21-17(10-12-27-25(21)38-23)33(26(36)29-22)18-8-9-19(31-30-18)37-16-6-4-3-5-7-16/h2-10,12,15H,1,11,13-14H2,(H,28,35)(H,29,36)/t15-/m1/s1
• InChIKey: IDODPLOIBFJJEL-OAHLLOKOSA-N
• XLogP: 4.08
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
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 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220638) is 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)nn2)C1.

What is the InChIKey of 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is IDODPLOIBFJJEL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H21N7O4S/c1-2-20(34)32-13-11-15(14-32)28-24(35)23-22-21-17(10-12-27-25(21)38-23)33(26(36)29-22)18-8-9-19(31-30-18)37-16-6-4-3-5-7-16/h2-10,12,15H,1,11,13-14H2,(H,28,35)(H,29,36)/t15-/m1/s1.

What are the key properties of 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).