ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate

C35H53N7O2 — CID 91445242

About ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate

ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate (PubChem CID 91445242) has the molecular formula C35H53N7O2 and a molecular weight of 603.86 g/mol. Its IUPAC name is ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate
• PubChem CID: 91445242
• Molecular Formula: C35H53N7O2
• Molecular Weight: 603.86 g/mol
• Exact Mass: 603.43
• IUPAC Name: ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(C(CC)CC)CC3)C2)cc1
• InChI: InChI=1S/C35H53N7O2/c1-4-31(5-2)41-21-13-35(14-22-41)12-20-39(28-35)18-7-19-42-23-17-38-33(42)27-40(26-32-36-15-16-37-32)25-30-10-8-29(9-11-30)24-34(43)44-6-3/h8-11,15-17,23,31H,4-7,12-14,18-22,24-28H2,1-3H3,(H,36,37)
• InChIKey: MRVQRVCYYCXIOI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 82.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.86
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate (CID 91445242) is ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate is CCOC(=O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(C(CC)CC)CC3)C2)cc1.

What is the InChIKey of ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate?

The InChIKey is MRVQRVCYYCXIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N7O2/c1-4-31(5-2)41-21-13-35(14-22-41)12-20-39(28-35)18-7-19-42-23-17-38-33(42)27-40(26-32-36-15-16-37-32)25-30-10-8-29(9-11-30)24-34(43)44-6-3/h8-11,15-17,23,31H,4-7,12-14,18-22,24-28H2,1-3H3,(H,36,37).

What are the key properties of ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate?

ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate has a molecular weight of 603.86 g/mol, XLogP of 5.28, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 91445242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).