tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate

C34H39N3O5 — CID 58046715

About tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate

tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate (PubChem CID 58046715) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
• PubChem CID: 58046715
• Molecular Formula: C34H39N3O5
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.29
• IUPAC Name: tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CC4COc5ccccc5O4)CC3)C2=O)c1
• InChI: InChI=1S/C34H39N3O5/c1-33(2,3)42-31(38)26-11-9-10-25(20-26)21-36-24-37(27-12-5-4-6-13-27)34(32(36)39)16-18-35(19-17-34)22-28-23-40-29-14-7-8-15-30(29)41-28/h4-15,20,28H,16-19,21-24H2,1-3H3
• InChIKey: VYBCTPCKSWXURZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?

The IUPAC name of tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate (CID 58046715) is tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate.

What is the SMILES notation for tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?

The canonical SMILES for tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate is CC(C)(C)OC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CC4COc5ccccc5O4)CC3)C2=O)c1.

What is the InChIKey of tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?

The InChIKey is VYBCTPCKSWXURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-33(2,3)42-31(38)26-11-9-10-25(20-26)21-36-24-37(27-12-5-4-6-13-27)34(32(36)39)16-18-35(19-17-34)22-28-23-40-29-14-7-8-15-30(29)41-28/h4-15,20,28H,16-19,21-24H2,1-3H3.

What are the key properties of tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?

tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate has a molecular weight of 569.70 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate is sourced from PubChem (CID 58046715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).