2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C28H28N6O2S — CID 50786271

About 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 50786271) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• PubChem CID: 50786271
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• SMILES: CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)N5CCCc6ccccc65)n4ccn3n2)cc1
• InChI: InChI=1S/C28H28N6O2S/c1-2-3-17-36-22-12-10-20(11-13-22)23-18-25-27-29-30-28(33(27)15-16-34(25)31-23)37-19-26(35)32-14-6-8-21-7-4-5-9-24(21)32/h4-5,7,9-13,15-16,18H,2-3,6,8,14,17,19H2,1H3
• InChIKey: DQOQELVSUQURJZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 77.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

The IUPAC name of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 50786271) is 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

What is the SMILES notation for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

The canonical SMILES for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)N5CCCc6ccccc65)n4ccn3n2)cc1.

What is the InChIKey of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

The InChIKey is DQOQELVSUQURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-2-3-17-36-22-12-10-20(11-13-22)23-18-25-27-29-30-28(33(27)15-16-34(25)31-23)37-19-26(35)32-14-6-8-21-7-4-5-9-24(21)32/h4-5,7,9-13,15-16,18H,2-3,6,8,14,17,19H2,1H3.

What are the key properties of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 512.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 50786271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).