3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C28H25N7O2S — CID 134606982

About 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 134606982) has the molecular formula C28H25N7O2S and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

• Compound Name: 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
• PubChem CID: 134606982
• Molecular Formula: C28H25N7O2S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.18
• IUPAC Name: 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
• SMILES: C=CC(=O)N1CCCC(NC(=C)c2sc3nccc4c3c2NC(=O)N4c2ccnc(-c3ccccn3)c2)C1
• InChI: InChI=1S/C28H25N7O2S/c1-3-23(36)34-14-6-7-18(16-34)32-17(2)26-25-24-22(10-13-31-27(24)38-26)35(28(37)33-25)19-9-12-30-21(15-19)20-8-4-5-11-29-20/h3-5,8-13,15,18,32H,1-2,6-7,14,16H2,(H,33,37)
• InChIKey: BVNSOQZCJWAVGW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The IUPAC name of 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 134606982) is 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

What is the SMILES notation for 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The canonical SMILES for 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is C=CC(=O)N1CCCC(NC(=C)c2sc3nccc4c3c2NC(=O)N4c2ccnc(-c3ccccn3)c2)C1.

What is the InChIKey of 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The InChIKey is BVNSOQZCJWAVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2S/c1-3-23(36)34-14-6-7-18(16-34)32-17(2)26-25-24-22(10-13-31-27(24)38-26)35(28(37)33-25)19-9-12-30-21(15-19)20-8-4-5-11-29-20/h3-5,8-13,15,18,32H,1-2,6-7,14,16H2,(H,33,37).

What are the key properties of 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 523.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 134606982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).