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

C33H49N7O2 — CID 140545666

IUPACmethyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNC(Cc2ncc[nH]2)c2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)c1
InChIInChI=1S/C33H49N7O2/c1-26(2)24-38-16-8-33(9-17-38)10-18-39(25-33)14-5-15-40-19-13-36-32(40)29(22-30-34-11-12-35-30)37-23-28-7-4-6-27(20-28)21-31(41)42-3/h4,6-7,11-13,19-20,26,29,37H,5,8-10,14-18,21-25H2,1-3H3,(H,34,35)
InChIKeySRTVGAXIJONFOA-UHFFFAOYSA-N
MW575.80 g/mol
LogP4.23
Rot. Bonds14

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

methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate (PubChem CID 140545666) has the molecular formula C33H49N7O2 and a molecular weight of 575.80 g/mol. Its IUPAC name is methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate
PubChem CID140545666
Molecular FormulaC33H49N7O2
Molecular Weight575.80 g/mol
Exact Mass575.39
IUPAC Namemethyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNC(Cc2ncc[nH]2)c2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)c1
InChIInChI=1S/C33H49N7O2/c1-26(2)24-38-16-8-33(9-17-38)10-18-39(25-33)14-5-15-40-19-13-36-32(40)29(22-30-34-11-12-35-30)37-23-28-7-4-6-27(20-28)21-31(41)42-3/h4,6-7,11-13,19-20,26,29,37H,5,8-10,14-18,21-25H2,1-3H3,(H,34,35)
InChIKeySRTVGAXIJONFOA-UHFFFAOYSA-N
XLogP4.23
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.80
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate (CID 140545666) is methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate is COC(=O)Cc1cccc(CNC(Cc2ncc[nH]2)c2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)c1.
What is the InChIKey of methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate?
The InChIKey is SRTVGAXIJONFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O2/c1-26(2)24-38-16-8-33(9-17-38)10-18-39(25-33)14-5-15-40-19-13-36-32(40)29(22-30-34-11-12-35-30)37-23-28-7-4-6-27(20-28)21-31(41)42-3/h4,6-7,11-13,19-20,26,29,37H,5,8-10,14-18,21-25H2,1-3H3,(H,34,35).
What are the key properties of methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate?
methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate has a molecular weight of 575.80 g/mol, XLogP of 4.23, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 140545666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).