[3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate

C31H52N2O9 — CID 123325048

IUPAC[3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate
SMILESCC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)CN1CCCCCCN(C(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C31H52N2O9/c1-21(34)39-20-26-28(41-23(3)36)29(42-24(4)37)27(40-22(2)35)19-32(26)17-13-8-9-14-18-33(30(38)31(5,6)7)25-15-11-10-12-16-25/h25-29H,8-20H2,1-7H3
InChIKeyUFETXVLPYRCEML-UHFFFAOYSA-N
MW596.76 g/mol
LogP3.80
Rot. Bonds13

About [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate

[3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate (PubChem CID 123325048) has the molecular formula C31H52N2O9 and a molecular weight of 596.76 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate
PubChem CID123325048
Molecular FormulaC31H52N2O9
Molecular Weight596.76 g/mol
Exact Mass596.37
IUPAC Name[3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate
SMILESCC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)CN1CCCCCCN(C(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C31H52N2O9/c1-21(34)39-20-26-28(41-23(3)36)29(42-24(4)37)27(40-22(2)35)19-32(26)17-13-8-9-14-18-33(30(38)31(5,6)7)25-15-11-10-12-16-25/h25-29H,8-20H2,1-7H3
InChIKeyUFETXVLPYRCEML-UHFFFAOYSA-N
XLogP3.80
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.76
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate (CID 123325048) is [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate is CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)CN1CCCCCCN(C(=O)C(C)(C)C)C1CCCCC1.
What is the InChIKey of [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate?
The InChIKey is UFETXVLPYRCEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O9/c1-21(34)39-20-26-28(41-23(3)36)29(42-24(4)37)27(40-22(2)35)19-32(26)17-13-8-9-14-18-33(30(38)31(5,6)7)25-15-11-10-12-16-25/h25-29H,8-20H2,1-7H3.
What are the key properties of [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate?
[3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate has a molecular weight of 596.76 g/mol, XLogP of 3.80, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-1-[6-[cyclohexyl(2,2-dimethylpropanoyl)amino]hexyl]piperidin-2-yl]methyl acetate is sourced from PubChem (CID 123325048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).