ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate

C27H41N3O5 — CID 3459096

IUPACethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)N1CCC2(CCN(C(=O)CCCOc3ccccc3)CC2)C1
InChIInChI=1S/C27H41N3O5/c1-2-34-25(32)13-7-4-8-17-28-26(33)30-20-16-27(22-30)14-18-29(19-15-27)24(31)12-9-21-35-23-10-5-3-6-11-23/h3,5-6,10-11H,2,4,7-9,12-22H2,1H3,(H,28,33)
InChIKeyKEFPFEATHKVQES-UHFFFAOYSA-N
MW487.64 g/mol
LogP3.99
Rot. Bonds12

About ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate

ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate (PubChem CID 3459096) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
PubChem CID3459096
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Nameethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)N1CCC2(CCN(C(=O)CCCOc3ccccc3)CC2)C1
InChIInChI=1S/C27H41N3O5/c1-2-34-25(32)13-7-4-8-17-28-26(33)30-20-16-27(22-30)14-18-29(19-15-27)24(31)12-9-21-35-23-10-5-3-6-11-23/h3,5-6,10-11H,2,4,7-9,12-22H2,1H3,(H,28,33)
InChIKeyKEFPFEATHKVQES-UHFFFAOYSA-N
XLogP3.99
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate?
The IUPAC name of ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate (CID 3459096) is ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate is CCOC(=O)CCCCCNC(=O)N1CCC2(CCN(C(=O)CCCOc3ccccc3)CC2)C1.
What is the InChIKey of ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate?
The InChIKey is KEFPFEATHKVQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-2-34-25(32)13-7-4-8-17-28-26(33)30-20-16-27(22-30)14-18-29(19-15-27)24(31)12-9-21-35-23-10-5-3-6-11-23/h3,5-6,10-11H,2,4,7-9,12-22H2,1H3,(H,28,33).
What are the key properties of ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate?
ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate has a molecular weight of 487.64 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate is sourced from PubChem (CID 3459096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).