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

C31H53N7O2 — CID 68899587

IUPACethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C31H53N7O2/c1-5-40-30(39)9-6-7-16-37-21-13-32-28(37)24-34(4)25-29-33-14-22-38(29)17-8-15-36-20-12-31(26-36)10-18-35(19-11-31)23-27(2)3/h13-14,21-22,27H,5-12,15-20,23-26H2,1-4H3
InChIKeyHIZMOEHMISRGPN-UHFFFAOYSA-N
MW555.81 g/mol
LogP4.28
Rot. Bonds16

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

ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate (PubChem CID 68899587) has the molecular formula C31H53N7O2 and a molecular weight of 555.81 g/mol. Its IUPAC name is ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate
PubChem CID68899587
Molecular FormulaC31H53N7O2
Molecular Weight555.81 g/mol
Exact Mass555.43
IUPAC Nameethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C31H53N7O2/c1-5-40-30(39)9-6-7-16-37-21-13-32-28(37)24-34(4)25-29-33-14-22-38(29)17-8-15-36-20-12-31(26-36)10-18-35(19-11-31)23-27(2)3/h13-14,21-22,27H,5-12,15-20,23-26H2,1-4H3
InChIKeyHIZMOEHMISRGPN-UHFFFAOYSA-N
XLogP4.28
TPSA71.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.81
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate (CID 68899587) is ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate is CCOC(=O)CCCCn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1.
What is the InChIKey of ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate?
The InChIKey is HIZMOEHMISRGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N7O2/c1-5-40-30(39)9-6-7-16-37-21-13-32-28(37)24-34(4)25-29-33-14-22-38(29)17-8-15-36-20-12-31(26-36)10-18-35(19-11-31)23-27(2)3/h13-14,21-22,27H,5-12,15-20,23-26H2,1-4H3.
What are the key properties of ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate?
ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate has a molecular weight of 555.81 g/mol, XLogP of 4.28, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]pentanoate is sourced from PubChem (CID 68899587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).