3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C29H42N4O6 — CID 162897421

About 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 162897421) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 162897421
• Molecular Formula: C29H42N4O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.31
• IUPAC Name: 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC1CC2C(=O)NC(CCCCCC(=O)C(C)O)C(=O)NC(C)(C)C(=O)NC(Cc3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C29H42N4O6/c1-18-15-23-26(37)30-21(13-9-6-10-14-24(35)19(2)34)25(36)32-29(3,4)28(39)31-22(27(38)33(23)17-18)16-20-11-7-5-8-12-20/h5,7-8,11-12,18-19,21-23,34H,6,9-10,13-17H2,1-4H3,(H,30,37)(H,31,39)(H,32,36)
• InChIKey: KQHHRCHZFQIKDS-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 162897421) is 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC1CC2C(=O)NC(CCCCCC(=O)C(C)O)C(=O)NC(C)(C)C(=O)NC(Cc3ccccc3)C(=O)N2C1.

What is the InChIKey of 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is KQHHRCHZFQIKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-18-15-23-26(37)30-21(13-9-6-10-14-24(35)19(2)34)25(36)32-29(3,4)28(39)31-22(27(38)33(23)17-18)16-20-11-7-5-8-12-20/h5,7-8,11-12,18-19,21-23,34H,6,9-10,13-17H2,1-4H3,(H,30,37)(H,31,39)(H,32,36).

What are the key properties of 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 542.68 g/mol, XLogP of 1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6,14-trimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 162897421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).