3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C42H57N5O8 — CID 162934393

About 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 162934393) has the molecular formula C42H57N5O8 and a molecular weight of 759.95 g/mol. Its IUPAC name is 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• PubChem CID: 162934393
• Molecular Formula: C42H57N5O8
• Molecular Weight: 759.95 g/mol
• Exact Mass: 759.42
• IUPAC Name: 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• SMILES: CCC(C)C1C(=O)NC(Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)C(C)C(=O)OC(Cc2ccccc2)C(=O)N2CCCC2C(=O)NC(C)C(=O)N1C
• InChI: InChI=1S/C42H57N5O8/c1-9-27(4)36-38(49)44-33(24-31-17-19-32(20-18-31)54-23-21-26(2)3)40(51)45(7)29(6)42(53)55-35(25-30-14-11-10-12-15-30)41(52)47-22-13-16-34(47)37(48)43-28(5)39(50)46(36)8/h10-12,14-15,17-21,27-29,33-36H,9,13,16,22-25H2,1-8H3,(H,43,48)(H,44,49)
• InChIKey: QETFLADPCPUPIM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 154.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.95
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The IUPAC name of 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 162934393) is 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

What is the SMILES notation for 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The canonical SMILES for 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is CCC(C)C1C(=O)NC(Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)C(C)C(=O)OC(Cc2ccccc2)C(=O)N2CCCC2C(=O)NC(C)C(=O)N1C.

What is the InChIKey of 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The InChIKey is QETFLADPCPUPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N5O8/c1-9-27(4)36-38(49)44-33(24-31-17-19-32(20-18-31)54-23-21-26(2)3)40(51)45(7)29(6)42(53)55-35(25-30-14-11-10-12-15-30)41(52)47-22-13-16-34(47)37(48)43-28(5)39(50)46(36)8/h10-12,14-15,17-21,27-29,33-36H,9,13,16,22-25H2,1-8H3,(H,43,48)(H,44,49).

What are the key properties of 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 759.95 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 162934393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).