6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

C32H28N8O — CID 146829245

About 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (PubChem CID 146829245) has the molecular formula C32H28N8O and a molecular weight of 540.63 g/mol. Its IUPAC name is 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.

Molecular Properties

• Compound Name: 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
• PubChem CID: 146829245
• Molecular Formula: C32H28N8O
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.24
• IUPAC Name: 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
• SMILES: CC(C)n1cnnc1-c1ccc(-c2cncc(-c3ccnc4c3cc3n4CCN(Cc4ccncc4)C3=O)c2)cc1
• InChI: InChI=1S/C32H28N8O/c1-21(2)40-20-36-37-30(40)24-5-3-23(4-6-24)25-15-26(18-34-17-25)27-9-12-35-31-28(27)16-29-32(41)38(13-14-39(29)31)19-22-7-10-33-11-8-22/h3-12,15-18,20-21H,13-14,19H2,1-2H3
• InChIKey: SDRJGDPMWJKMBM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 94.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?

The IUPAC name of 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (CID 146829245) is 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.

What is the SMILES notation for 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?

The canonical SMILES for 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is CC(C)n1cnnc1-c1ccc(-c2cncc(-c3ccnc4c3cc3n4CCN(Cc4ccncc4)C3=O)c2)cc1.

What is the InChIKey of 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?

The InChIKey is SDRJGDPMWJKMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O/c1-21(2)40-20-36-37-30(40)24-5-3-23(4-6-24)25-15-26(18-34-17-25)27-9-12-35-31-28(27)16-29-32(41)38(13-14-39(29)31)19-22-7-10-33-11-8-22/h3-12,15-18,20-21H,13-14,19H2,1-2H3.

What are the key properties of 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?

6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one has a molecular weight of 540.63 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-11-(pyridin-4-ylmethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is sourced from PubChem (CID 146829245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).