6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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

C26H22N8O4S — CID 129234072

About 6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 129234072) has the molecular formula C26H22N8O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is 6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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: 129234072
• Molecular Formula: C26H22N8O4S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.15
• IUPAC Name: 6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2cccnn2)cn1
• InChI: InChI=1S/C26H22N8O4S/c1-2-19(35)30-15-5-3-6-16(15)31-24(36)23-22-21-17(10-12-27-25(21)39-23)34(26(37)32-22)18-9-8-14(13-28-18)38-20-7-4-11-29-33-20/h2,4,7-13,15-16H,1,3,5-6H2,(H,30,35)(H,31,36)(H,32,37)/t15-,16+/m0/s1
• InChIKey: SAXPRFARFGULJX-JKSUJKDBSA-N
• XLogP: 3.91
• TPSA: 151.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 129234072) is 6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2cccnn2)cn1.

What is the InChIKey of 6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 SAXPRFARFGULJX-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H22N8O4S/c1-2-19(35)30-15-5-3-6-16(15)31-24(36)23-22-21-17(10-12-27-25(21)39-23)34(26(37)32-22)18-9-8-14(13-28-18)38-20-7-4-11-29-33-20/h2,4,7-13,15-16H,1,3,5-6H2,(H,30,35)(H,31,36)(H,32,37)/t15-,16+/m0/s1.

What are the key properties of 6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 542.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 129234072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).