ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate

C36H53N7O3 — CID 91328355

About ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate

ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate (PubChem CID 91328355) has the molecular formula C36H53N7O3 and a molecular weight of 631.87 g/mol. Its IUPAC name is ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate
• PubChem CID: 91328355
• Molecular Formula: C36H53N7O3
• Molecular Weight: 631.87 g/mol
• Exact Mass: 631.42
• IUPAC Name: ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(C4CCCCC4)CC3)C2)c1
• InChI: InChI=1S/C36H53N7O3/c1-2-45-35(44)28-46-32-11-6-8-30(24-32)25-41(26-33-37-15-16-38-33)27-34-39-17-23-43(34)19-7-18-40-20-12-36(29-40)13-21-42(22-14-36)31-9-4-3-5-10-31/h6,8,11,15-17,23-24,31H,2-5,7,9-10,12-14,18-22,25-29H2,1H3,(H,37,38)
• InChIKey: NHYUMUWDVOOQMB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.87
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate (CID 91328355) is ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(C4CCCCC4)CC3)C2)c1.

What is the InChIKey of ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate?

The InChIKey is NHYUMUWDVOOQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O3/c1-2-45-35(44)28-46-32-11-6-8-30(24-32)25-41(26-33-37-15-16-38-33)27-34-39-17-23-43(34)19-7-18-40-20-12-36(29-40)13-21-42(22-14-36)31-9-4-3-5-10-31/h6,8,11,15-17,23-24,31H,2-5,7,9-10,12-14,18-22,25-29H2,1H3,(H,37,38).

What are the key properties of ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate?

ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate has a molecular weight of 631.87 g/mol, XLogP of 5.26, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[[1-[3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 91328355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).