1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one

C31H31N7O2S — CID 66877405

About 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one

1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 66877405) has the molecular formula C31H31N7O2S and a molecular weight of 565.70 g/mol. Its IUPAC name is 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one
• PubChem CID: 66877405
• Molecular Formula: C31H31N7O2S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.23
• IUPAC Name: 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one
• SMILES: O=C(C=CCN1CCOCC1)N1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)C1
• InChI: InChI=1S/C31H31N7O2S/c39-28(7-4-11-36-13-15-40-16-14-36)37-12-10-25-27(20-37)41-31-29(25)30(32-21-33-31)35-24-8-9-26-23(17-24)18-34-38(26)19-22-5-2-1-3-6-22/h1-9,17-18,21H,10-16,19-20H2,(H,32,33,35)
• InChIKey: ZMPNJOYRMUQSPI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one?

The IUPAC name of 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 66877405) is 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one.

What is the SMILES notation for 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one?

The canonical SMILES for 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one is O=C(C=CCN1CCOCC1)N1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)C1.

What is the InChIKey of 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one?

The InChIKey is ZMPNJOYRMUQSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2S/c39-28(7-4-11-36-13-15-40-16-14-36)37-12-10-25-27(20-37)41-31-29(25)30(32-21-33-31)35-24-8-9-26-23(17-24)18-34-38(26)19-22-5-2-1-3-6-22/h1-9,17-18,21H,10-16,19-20H2,(H,32,33,35).

What are the key properties of 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one?

1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 565.70 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 66877405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).