ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate

C31H53N7O2 — CID 68899348

IUPACethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(C(CC)CC)CC2)C1
InChIInChI=1S/C31H53N7O2/c1-4-27(5-2)37-21-12-31(13-22-37)11-20-35(26-31)18-9-19-38-23-16-34-29(38)25-36(24-28-32-14-15-33-28)17-8-7-10-30(39)40-6-3/h14-16,23,27H,4-13,17-22,24-26H2,1-3H3,(H,32,33)
InChIKeyRXHIEYVLULKJEB-UHFFFAOYSA-N
MW555.81 g/mol
LogP4.71
Rot. Bonds17

About ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate

ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate (PubChem CID 68899348) has the molecular formula C31H53N7O2 and a molecular weight of 555.81 g/mol. Its IUPAC name is ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate
PubChem CID68899348
Molecular FormulaC31H53N7O2
Molecular Weight555.81 g/mol
Exact Mass555.43
IUPAC Nameethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(C(CC)CC)CC2)C1
InChIInChI=1S/C31H53N7O2/c1-4-27(5-2)37-21-12-31(13-22-37)11-20-35(26-31)18-9-19-38-23-16-34-29(38)25-36(24-28-32-14-15-33-28)17-8-7-10-30(39)40-6-3/h14-16,23,27H,4-13,17-22,24-26H2,1-3H3,(H,32,33)
InChIKeyRXHIEYVLULKJEB-UHFFFAOYSA-N
XLogP4.71
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate?
The IUPAC name of ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate (CID 68899348) is ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate is CCOC(=O)CCCCN(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(C(CC)CC)CC2)C1.
What is the InChIKey of ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate?
The InChIKey is RXHIEYVLULKJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N7O2/c1-4-27(5-2)37-21-12-31(13-22-37)11-20-35(26-31)18-9-19-38-23-16-34-29(38)25-36(24-28-32-14-15-33-28)17-8-7-10-30(39)40-6-3/h14-16,23,27H,4-13,17-22,24-26H2,1-3H3,(H,32,33).
What are the key properties of ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate?
ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate has a molecular weight of 555.81 g/mol, XLogP of 4.71, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate is sourced from PubChem (CID 68899348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).