[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate

C30H52N2O6 — CID 163119471

IUPAC[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate
SMILESCOC1CC(CCC(CC(OC(C)=O)C2CCC3CCCC2C3)OC(C)=O)C(C2CCNC(N)C2)CC1O
InChIInChI=1S/C30H52N2O6/c1-18(33)37-24(16-28(38-19(2)34)25-10-7-20-5-4-6-21(25)13-20)9-8-22-14-29(36-3)27(35)17-26(22)23-11-12-32-30(31)15-23/h20-30,32,35H,4-17,31H2,1-3H3
InChIKeyKNRHIKREJSQTEE-UHFFFAOYSA-N
MW536.75 g/mol
LogP3.92
Rot. Bonds10

About [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate

[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate (PubChem CID 163119471) has the molecular formula C30H52N2O6 and a molecular weight of 536.75 g/mol. Its IUPAC name is [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate
PubChem CID163119471
Molecular FormulaC30H52N2O6
Molecular Weight536.75 g/mol
Exact Mass536.38
IUPAC Name[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate
SMILESCOC1CC(CCC(CC(OC(C)=O)C2CCC3CCCC2C3)OC(C)=O)C(C2CCNC(N)C2)CC1O
InChIInChI=1S/C30H52N2O6/c1-18(33)37-24(16-28(38-19(2)34)25-10-7-20-5-4-6-21(25)13-20)9-8-22-14-29(36-3)27(35)17-26(22)23-11-12-32-30(31)15-23/h20-30,32,35H,4-17,31H2,1-3H3
InChIKeyKNRHIKREJSQTEE-UHFFFAOYSA-N
XLogP3.92
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.75
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate
CID 163127780
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate
CID 163173315
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-hydroxycyclooctyl]pentan-3-yl] acetate
CID 163155957
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate
CID 163129747
[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
CID 163119013
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate
CID 163130096
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate
CID 163173314
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
CID 163127593
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate
CID 163155954
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 163153388
[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate
CID 163169062
[8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate
CID 163162208

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate?
The IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate (CID 163119471) is [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate.
What is the SMILES notation for [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate?
The canonical SMILES for [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate is COC1CC(CCC(CC(OC(C)=O)C2CCC3CCCC2C3)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-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate?
The InChIKey is KNRHIKREJSQTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O6/c1-18(33)37-24(16-28(38-19(2)34)25-10-7-20-5-4-6-21(25)13-20)9-8-22-14-29(36-3)27(35)17-26(22)23-11-12-32-30(31)15-23/h20-30,32,35H,4-17,31H2,1-3H3.
What are the key properties of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate?
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate has a molecular weight of 536.75 g/mol, XLogP of 3.92, 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-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate is sourced from PubChem (CID 163119471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).