[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate

C29H52N2O6 — CID 163127780

IUPAC[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate
SMILESCOC1CC(CCC(CC(OC(C)=O)C2CCCCCCC2)OC(C)=O)C(C2CCNC(N)C2)CC1O
InChIInChI=1S/C29H52N2O6/c1-19(32)36-24(17-27(37-20(2)33)21-9-7-5-4-6-8-10-21)12-11-22-15-28(35-3)26(34)18-25(22)23-13-14-31-29(30)16-23/h21-29,31,34H,4-18,30H2,1-3H3
InChIKeyWDBIECBUPRBHEE-UHFFFAOYSA-N
MW524.74 g/mol
LogP4.07
Rot. Bonds10

About [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate

[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate (PubChem CID 163127780) has the molecular formula C29H52N2O6 and a molecular weight of 524.74 g/mol. Its IUPAC name is [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate
PubChem CID163127780
Molecular FormulaC29H52N2O6
Molecular Weight524.74 g/mol
Exact Mass524.38
IUPAC Name[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate
SMILESCOC1CC(CCC(CC(OC(C)=O)C2CCCCCCC2)OC(C)=O)C(C2CCNC(N)C2)CC1O
InChIInChI=1S/C29H52N2O6/c1-19(32)36-24(17-27(37-20(2)33)21-9-7-5-4-6-8-10-21)12-11-22-15-28(35-3)26(34)18-25(22)23-13-14-31-29(30)16-23/h21-29,31,34H,4-18,30H2,1-3H3
InChIKeyWDBIECBUPRBHEE-UHFFFAOYSA-N
XLogP4.07
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.74
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate?
The IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate (CID 163127780) is [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate.
What is the SMILES notation for [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate?
The canonical SMILES for [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate is COC1CC(CCC(CC(OC(C)=O)C2CCCCCCC2)OC(C)=O)C(C2CCNC(N)C2)CC1O.
What is the InChIKey of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate?
The InChIKey is WDBIECBUPRBHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O6/c1-19(32)36-24(17-27(37-20(2)33)21-9-7-5-4-6-8-10-21)12-11-22-15-28(35-3)26(34)18-25(22)23-13-14-31-29(30)16-23/h21-29,31,34H,4-18,30H2,1-3H3.
What are the key properties of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate?
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate has a molecular weight of 524.74 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate is sourced from PubChem (CID 163127780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).