methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate

C33H49N7O2 — CID 69027543

About methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate

methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 69027543) has the molecular formula C33H49N7O2 and a molecular weight of 575.80 g/mol. Its IUPAC name is methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 69027543
• Molecular Formula: C33H49N7O2
• Molecular Weight: 575.80 g/mol
• Exact Mass: 575.39
• IUPAC Name: methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(Cn2ccnc2CN(C)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)c1
• InChI: InChI=1S/C33H49N7O2/c1-27(2)22-37-16-9-33(10-17-37)11-18-38(26-33)14-6-15-39-19-12-34-30(39)24-36(3)25-31-35-13-20-40(31)23-28-7-5-8-29(21-28)32(41)42-4/h5,7-8,12-13,19-21,27H,6,9-11,14-18,22-26H2,1-4H3
• InChIKey: CPRUKSFFLBAFLB-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 71.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.80
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate (CID 69027543) is methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2ccnc2CN(C)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)c1.

What is the InChIKey of methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate?

The InChIKey is CPRUKSFFLBAFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O2/c1-27(2)22-37-16-9-33(10-17-37)11-18-38(26-33)14-6-15-39-19-12-34-30(39)24-36(3)25-31-35-13-20-40(31)23-28-7-5-8-29(21-28)32(41)42-4/h5,7-8,12-13,19-21,27H,6,9-11,14-18,22-26H2,1-4H3.

What are the key properties of methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate?

methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 575.80 g/mol, XLogP of 4.38, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 69027543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).