1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one

C30H44N2O2 — CID 133065846

About 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one

1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one (PubChem CID 133065846) has the molecular formula C30H44N2O2 and a molecular weight of 464.69 g/mol. Its IUPAC name is 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 133065846
• Molecular Formula: C30H44N2O2
• Molecular Weight: 464.69 g/mol
• Exact Mass: 464.34
• IUPAC Name: 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCCCCCCN(Cc2cc(C(C)(C)C)ccc2O)Cc2ccccc21
• InChI: InChI=1S/C30H44N2O2/c1-23(2)19-29(34)32-18-12-8-6-7-11-17-31(21-24-13-9-10-14-27(24)32)22-25-20-26(30(3,4)5)15-16-28(25)33/h9-10,13-16,20,23,33H,6-8,11-12,17-19,21-22H2,1-5H3
• InChIKey: GXBVJBLYVBSQHR-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.69
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one (CID 133065846) is 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCCCCCN(Cc2cc(C(C)(C)C)ccc2O)Cc2ccccc21.

What is the InChIKey of 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is GXBVJBLYVBSQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O2/c1-23(2)19-29(34)32-18-12-8-6-7-11-17-31(21-24-13-9-10-14-27(24)32)22-25-20-26(30(3,4)5)15-16-28(25)33/h9-10,13-16,20,23,33H,6-8,11-12,17-19,21-22H2,1-5H3.

What are the key properties of 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?

1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 464.69 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133065846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).