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

C27H45N7O2 — CID 68900982

IUPACethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C27H45N7O2/c1-4-36-26(35)21-33(19-24-28-9-10-29-24)20-25-30-11-17-34(25)13-5-12-32-16-8-27(22-32)6-14-31(15-7-27)18-23(2)3/h9-11,17,23H,4-8,12-16,18-22H2,1-3H3,(H,28,29)
InChIKeyCLPGCURHBURKLF-UHFFFAOYSA-N
MW499.70 g/mol
LogP3.01
Rot. Bonds13

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

ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate (PubChem CID 68900982) has the molecular formula C27H45N7O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate
PubChem CID68900982
Molecular FormulaC27H45N7O2
Molecular Weight499.70 g/mol
Exact Mass499.36
IUPAC Nameethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C27H45N7O2/c1-4-36-26(35)21-33(19-24-28-9-10-29-24)20-25-30-11-17-34(25)13-5-12-32-16-8-27(22-32)6-14-31(15-7-27)18-23(2)3/h9-11,17,23H,4-8,12-16,18-22H2,1-3H3,(H,28,29)
InChIKeyCLPGCURHBURKLF-UHFFFAOYSA-N
XLogP3.01
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate (CID 68900982) is ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate is CCOC(=O)CN(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1.
What is the InChIKey of ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate?
The InChIKey is CLPGCURHBURKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N7O2/c1-4-36-26(35)21-33(19-24-28-9-10-29-24)20-25-30-11-17-34(25)13-5-12-32-16-8-27(22-32)6-14-31(15-7-27)18-23(2)3/h9-11,17,23H,4-8,12-16,18-22H2,1-3H3,(H,28,29).
What are the key properties of ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate?
ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate has a molecular weight of 499.70 g/mol, XLogP of 3.01, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]acetate is sourced from PubChem (CID 68900982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).