[2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate

C32H62N2O7 — CID 171548550

IUPAC[2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate
SMILESCCCCCCCC(CCCCCCC(O)(O)O)C(=O)OCC(COC)N1CCC2(CCN(CCCCO)C2)CC1
InChIInChI=1S/C32H62N2O7/c1-3-4-5-6-9-14-28(15-10-7-8-11-16-32(37,38)39)30(36)41-26-29(25-40-2)34-22-18-31(19-23-34)17-21-33(27-31)20-12-13-24-35/h28-29,35,37-39H,3-27H2,1-2H3
InChIKeyJNUZGXNZCLUISJ-UHFFFAOYSA-N
MW586.86 g/mol
LogP4.05
Rot. Bonds23

About [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate

[2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate (PubChem CID 171548550) has the molecular formula C32H62N2O7 and a molecular weight of 586.86 g/mol. Its IUPAC name is [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate.

Molecular Properties

Compound Name[2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate
PubChem CID171548550
Molecular FormulaC32H62N2O7
Molecular Weight586.86 g/mol
Exact Mass586.46
IUPAC Name[2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate
SMILESCCCCCCCC(CCCCCCC(O)(O)O)C(=O)OCC(COC)N1CCC2(CCN(CCCCO)C2)CC1
InChIInChI=1S/C32H62N2O7/c1-3-4-5-6-9-14-28(15-10-7-8-11-16-32(37,38)39)30(36)41-26-29(25-40-2)34-22-18-31(19-23-34)17-21-33(27-31)20-12-13-24-35/h28-29,35,37-39H,3-27H2,1-2H3
InChIKeyJNUZGXNZCLUISJ-UHFFFAOYSA-N
XLogP4.05
TPSA122.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.86
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate
CID 171548509
[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate
CID 171548406
[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate
CID 171548398
3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
CID 170739549
[8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-3-yl] 10,10-dihydroxy-2-(6,6,6-trihydroxyhexyl)undecanoate;10,10,10-trihydroxy-2-(6,6,6-trihydroxyhexyl)decanoic acid
CID 171548488
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
CID 167523511
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
CID 171074034
2,8-dipentyl-2,8-diazaspiro[4.5]decane;ethane
CID 156829992
6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
CID 176617188
1-[2-(4-butyl-4-methyldecyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-ethylpentan-1-one
CID 167191191

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate?
The IUPAC name of [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate (CID 171548550) is [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate.
What is the SMILES notation for [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate?
The canonical SMILES for [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate is CCCCCCCC(CCCCCCC(O)(O)O)C(=O)OCC(COC)N1CCC2(CCN(CCCCO)C2)CC1.
What is the InChIKey of [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate?
The InChIKey is JNUZGXNZCLUISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O7/c1-3-4-5-6-9-14-28(15-10-7-8-11-16-32(37,38)39)30(36)41-26-29(25-40-2)34-22-18-31(19-23-34)17-21-33(27-31)20-12-13-24-35/h28-29,35,37-39H,3-27H2,1-2H3.
What are the key properties of [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate?
[2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate has a molecular weight of 586.86 g/mol, XLogP of 4.05, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-hydroxybutyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-methoxypropyl] 2-heptyl-9,9,9-trihydroxynonanoate is sourced from PubChem (CID 171548550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).