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

C25H20N8O4S — CID 129220218

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

6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220218) has the molecular formula C25H20N8O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is 6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-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-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220218
• Molecular Formula: C25H20N8O4S
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.13
• IUPAC Name: 6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-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(Oc3cccnn3)cn2)C1
• InChI: InChI=1S/C25H20N8O4S/c1-2-19(34)32-11-8-14(13-32)29-23(35)22-21-20-16(7-10-26-24(20)38-22)33(25(36)30-21)17-6-5-15(12-27-17)37-18-4-3-9-28-31-18/h2-7,9-10,12,14H,1,8,11,13H2,(H,29,35)(H,30,36)/t14-/m1/s1
• InChIKey: XMSVWWDNKQXYAC-CQSZACIVSA-N
• XLogP: 3.47
• TPSA: 142.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-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-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220218) is 6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-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-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-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-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-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(Oc3cccnn3)cn2)C1.

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

The InChIKey is XMSVWWDNKQXYAC-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20N8O4S/c1-2-19(34)32-11-8-14(13-32)29-23(35)22-21-20-16(7-10-26-24(20)38-22)33(25(36)30-21)17-6-5-15(12-27-17)37-18-4-3-9-28-31-18/h2-7,9-10,12,14H,1,8,11,13H2,(H,29,35)(H,30,36)/t14-/m1/s1.

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

6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-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 528.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-7-(5-pyridazin-3-yloxy-2-pyridinyl)-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 129220218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).