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-piperidin-1-ylbut-2-en-1-one

C32H33N7OS — CID 66877764

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-piperidin-1-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-piperidin-1-ylbut-2-en-1-one (PubChem CID 66877764) has the molecular formula C32H33N7OS and a molecular weight of 563.73 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-piperidin-1-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-piperidin-1-ylbut-2-en-1-one
• PubChem CID: 66877764
• Molecular Formula: C32H33N7OS
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.25
• 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-piperidin-1-ylbut-2-en-1-one
• SMILES: O=C(C=CCN1CCCCC1)N1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)C1
• InChI: InChI=1S/C32H33N7OS/c40-29(10-7-16-37-14-5-2-6-15-37)38-17-13-26-28(21-38)41-32-30(26)31(33-22-34-32)36-25-11-12-27-24(18-25)19-35-39(27)20-23-8-3-1-4-9-23/h1,3-4,7-12,18-19,22H,2,5-6,13-17,20-21H2,(H,33,34,36)
• InChIKey: ZZMOYCIJVMJKNM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
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 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-piperidin-1-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-piperidin-1-ylbut-2-en-1-one (CID 66877764) 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-piperidin-1-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-piperidin-1-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-piperidin-1-ylbut-2-en-1-one is O=C(C=CCN1CCCCC1)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-piperidin-1-ylbut-2-en-1-one?

The InChIKey is ZZMOYCIJVMJKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7OS/c40-29(10-7-16-37-14-5-2-6-15-37)38-17-13-26-28(21-38)41-32-30(26)31(33-22-34-32)36-25-11-12-27-24(18-25)19-35-39(27)20-23-8-3-1-4-9-23/h1,3-4,7-12,18-19,22H,2,5-6,13-17,20-21H2,(H,33,34,36).

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-piperidin-1-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-piperidin-1-ylbut-2-en-1-one has a molecular weight of 563.73 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 66877764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).