3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

C42H57N5O7 — CID 75972068

About 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone (PubChem CID 75972068) has the molecular formula C42H57N5O7 and a molecular weight of 743.95 g/mol. Its IUPAC name is 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone.

Molecular Properties

• Compound Name: 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
• PubChem CID: 75972068
• Molecular Formula: C42H57N5O7
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.43
• IUPAC Name: 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
• SMILES: C=CCCCC1OC(=O)CNC(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1(C)C
• InChI: InChI=1S/C42H57N5O7/c1-8-9-12-23-34-42(4,5)41(53)44-36(28(2)3)40(52)46(7)33(26-30-20-15-11-16-21-30)39(51)47-24-17-22-31(47)38(50)45(6)32(25-29-18-13-10-14-19-29)37(49)43-27-35(48)54-34/h8,10-11,13-16,18-21,28,31-34,36H,1,9,12,17,22-27H2,2-7H3,(H,43,49)(H,44,53)
• InChIKey: DYRQQWGTDVBUND-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?

The IUPAC name of 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone (CID 75972068) is 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone.

What is the SMILES notation for 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?

The canonical SMILES for 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone is C=CCCCC1OC(=O)CNC(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1(C)C.

What is the InChIKey of 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?

The InChIKey is DYRQQWGTDVBUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N5O7/c1-8-9-12-23-34-42(4,5)41(53)44-36(28(2)3)40(52)46(7)33(26-30-20-15-11-16-21-30)39(51)47-24-17-22-31(47)38(50)45(6)32(25-29-18-13-10-14-19-29)37(49)43-27-35(48)54-34/h8,10-11,13-16,18-21,28,31-34,36H,1,9,12,17,22-27H2,2-7H3,(H,43,49)(H,44,53).

What are the key properties of 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?

3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone has a molecular weight of 743.95 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone is sourced from PubChem (CID 75972068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).