[2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate

C37H54N8O3 — CID 68963080

IUPAC[2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate
SMILESCN(C)C(=O)COC(=O)CCn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C37H54N8O3/c1-41(2)35(46)28-48-36(47)12-19-45-23-18-40-34(45)27-43(26-33-38-16-17-39-33)25-31-10-8-30(9-11-31)24-42-20-13-37(29-42)14-21-44(22-15-37)32-6-4-3-5-7-32/h8-11,16-18,23,32H,3-7,12-15,19-22,24-29H2,1-2H3,(H,38,39)
InChIKeyIRITYAKGLUMSNN-UHFFFAOYSA-N
MW658.89 g/mol
LogP4.45
Rot. Bonds14

About [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate

[2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate (PubChem CID 68963080) has the molecular formula C37H54N8O3 and a molecular weight of 658.89 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate
PubChem CID68963080
Molecular FormulaC37H54N8O3
Molecular Weight658.89 g/mol
Exact Mass658.43
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate
SMILESCN(C)C(=O)COC(=O)CCn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C37H54N8O3/c1-41(2)35(46)28-48-36(47)12-19-45-23-18-40-34(45)27-43(26-33-38-16-17-39-33)25-31-10-8-30(9-11-31)24-42-20-13-37(29-42)14-21-44(22-15-37)32-6-4-3-5-7-32/h8-11,16-18,23,32H,3-7,12-15,19-22,24-29H2,1-2H3,(H,38,39)
InChIKeyIRITYAKGLUMSNN-UHFFFAOYSA-N
XLogP4.45
TPSA102.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate (CID 68963080) is [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate is CN(C)C(=O)COC(=O)CCn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate?
The InChIKey is IRITYAKGLUMSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N8O3/c1-41(2)35(46)28-48-36(47)12-19-45-23-18-40-34(45)27-43(26-33-38-16-17-39-33)25-31-10-8-30(9-11-31)24-42-20-13-37(29-42)14-21-44(22-15-37)32-6-4-3-5-7-32/h8-11,16-18,23,32H,3-7,12-15,19-22,24-29H2,1-2H3,(H,38,39).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate?
[2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate has a molecular weight of 658.89 g/mol, XLogP of 4.45, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate is sourced from PubChem (CID 68963080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).