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

C32H47N7O2 — CID 69025195

IUPACmethyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)c1
InChIInChI=1S/C32H47N7O2/c1-26(2)21-36-16-8-32(9-17-36)10-18-37(25-32)14-5-15-39-19-13-35-30(39)24-38(23-29-33-11-12-34-29)22-27-6-4-7-28(20-27)31(40)41-3/h4,6-7,11-13,19-20,26H,5,8-10,14-18,21-25H2,1-3H3,(H,33,34)
InChIKeyCHFHBYNLDHWOFN-UHFFFAOYSA-N
MW561.78 g/mol
LogP4.43
Rot. Bonds13

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

methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate (PubChem CID 69025195) has the molecular formula C32H47N7O2 and a molecular weight of 561.78 g/mol. Its IUPAC name is methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate
PubChem CID69025195
Molecular FormulaC32H47N7O2
Molecular Weight561.78 g/mol
Exact Mass561.38
IUPAC Namemethyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)c1
InChIInChI=1S/C32H47N7O2/c1-26(2)21-36-16-8-32(9-17-36)10-18-37(25-32)14-5-15-39-19-13-35-30(39)24-38(23-29-33-11-12-34-29)22-27-6-4-7-28(20-27)31(40)41-3/h4,6-7,11-13,19-20,26H,5,8-10,14-18,21-25H2,1-3H3,(H,33,34)
InChIKeyCHFHBYNLDHWOFN-UHFFFAOYSA-N
XLogP4.43
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.78
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate (CID 69025195) is methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate is COC(=O)c1cccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)c1.
What is the InChIKey of methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate?
The InChIKey is CHFHBYNLDHWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N7O2/c1-26(2)21-36-16-8-32(9-17-36)10-18-37(25-32)14-5-15-39-19-13-35-30(39)24-38(23-29-33-11-12-34-29)22-27-6-4-7-28(20-27)31(40)41-3/h4,6-7,11-13,19-20,26H,5,8-10,14-18,21-25H2,1-3H3,(H,33,34).
What are the key properties of methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate?
methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate has a molecular weight of 561.78 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]benzoate is sourced from PubChem (CID 69025195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).