3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide

C28H30N6O2 — CID 56685150

About 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide

3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide (PubChem CID 56685150) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide
• PubChem CID: 56685150
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide
• SMILES: CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)NC(C)c5ccccc5)n4ccn3n2)cc1
• InChI: InChI=1S/C28H30N6O2/c1-3-4-18-36-23-12-10-22(11-13-23)24-19-25-28-31-30-26(33(28)16-17-34(25)32-24)14-15-27(35)29-20(2)21-8-6-5-7-9-21/h5-13,16-17,19-20H,3-4,14-15,18H2,1-2H3,(H,29,35)
• InChIKey: HYVORBSGXJTAHE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 85.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide?

The IUPAC name of 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide (CID 56685150) is 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide.

What is the SMILES notation for 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide?

The canonical SMILES for 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide is CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)NC(C)c5ccccc5)n4ccn3n2)cc1.

What is the InChIKey of 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide?

The InChIKey is HYVORBSGXJTAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-3-4-18-36-23-12-10-22(11-13-23)24-19-25-28-31-30-26(33(28)16-17-34(25)32-24)14-15-27(35)29-20(2)21-8-6-5-7-9-21/h5-13,16-17,19-20H,3-4,14-15,18H2,1-2H3,(H,29,35).

What are the key properties of 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide?

3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide has a molecular weight of 482.59 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 56685150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).