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

C36H55N7O2 — CID 68900744

IUPACethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)cc1
InChIInChI=1S/C36H55N7O2/c1-6-45-34(44)35(4,5)31-10-8-30(9-11-31)25-42(26-32-37-15-16-38-32)27-33-39-17-23-43(33)19-7-18-41-22-14-36(28-41)12-20-40(21-13-36)24-29(2)3/h8-11,15-17,23,29H,6-7,12-14,18-22,24-28H2,1-5H3,(H,37,38)
InChIKeyFRZVBHICOOMLTH-UHFFFAOYSA-N
MW617.88 g/mol
LogP5.48
Rot. Bonds15

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

ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate (PubChem CID 68900744) has the molecular formula C36H55N7O2 and a molecular weight of 617.88 g/mol. Its IUPAC name is ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate
PubChem CID68900744
Molecular FormulaC36H55N7O2
Molecular Weight617.88 g/mol
Exact Mass617.44
IUPAC Nameethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)cc1
InChIInChI=1S/C36H55N7O2/c1-6-45-34(44)35(4,5)31-10-8-30(9-11-31)25-42(26-32-37-15-16-38-32)27-33-39-17-23-43(33)19-7-18-41-22-14-36(28-41)12-20-40(21-13-36)24-29(2)3/h8-11,15-17,23,29H,6-7,12-14,18-22,24-28H2,1-5H3,(H,37,38)
InChIKeyFRZVBHICOOMLTH-UHFFFAOYSA-N
XLogP5.48
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate (CID 68900744) is ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2CCCN2CCC3(CCN(CC(C)C)CC3)C2)cc1.
What is the InChIKey of ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate?
The InChIKey is FRZVBHICOOMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N7O2/c1-6-45-34(44)35(4,5)31-10-8-30(9-11-31)25-42(26-32-37-15-16-38-32)27-33-39-17-23-43(33)19-7-18-41-22-14-36(28-41)12-20-40(21-13-36)24-29(2)3/h8-11,15-17,23,29H,6-7,12-14,18-22,24-28H2,1-5H3,(H,37,38).
What are the key properties of ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate?
ethyl 2-[4-[[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate has a molecular weight of 617.88 g/mol, XLogP of 5.48, 15 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-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 68900744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).