ethyl 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

C35H51N7O2 — CID 23654398

IUPACethyl 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
SMILESCCOC(=O)CCn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C35H51N7O2/c1-2-44-34(43)12-19-42-23-18-38-33(42)27-40(26-32-36-16-17-37-32)25-30-10-8-29(9-11-30)24-39-20-13-35(28-39)14-21-41(22-15-35)31-6-4-3-5-7-31/h8-11,16-18,23,31H,2-7,12-15,19-22,24-28H2,1H3,(H,36,37)
InChIKeyLOVPPSBGZNLJIX-UHFFFAOYSA-N
MW601.84 g/mol
LogP5.38
Rot. Bonds13

About ethyl 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

ethyl 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 23654398) has the molecular formula C35H51N7O2 and a molecular weight of 601.84 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID23654398
Molecular FormulaC35H51N7O2
Molecular Weight601.84 g/mol
Exact Mass601.41
IUPAC Nameethyl 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
SMILESCCOC(=O)CCn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C35H51N7O2/c1-2-44-34(43)12-19-42-23-18-38-33(42)27-40(26-32-36-16-17-37-32)25-30-10-8-29(9-11-30)24-39-20-13-35(28-39)14-21-41(22-15-35)31-6-4-3-5-7-31/h8-11,16-18,23,31H,2-7,12-15,19-22,24-28H2,1H3,(H,36,37)
InChIKeyLOVPPSBGZNLJIX-UHFFFAOYSA-N
XLogP5.38
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 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 ethyl 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 ethyl 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 23654398) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)CCn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1.
What is the InChIKey of ethyl 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 LOVPPSBGZNLJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N7O2/c1-2-44-34(43)12-19-42-23-18-38-33(42)27-40(26-32-36-16-17-37-32)25-30-10-8-29(9-11-30)24-39-20-13-35(28-39)14-21-41(22-15-35)31-6-4-3-5-7-31/h8-11,16-18,23,31H,2-7,12-15,19-22,24-28H2,1H3,(H,36,37).
What are the key properties of ethyl 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?
ethyl 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 601.84 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 23654398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).