[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate

C27H50N2O7 — CID 163119013

IUPAC[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
SMILESCCC(CO)CCC(CC(CCC1CC(OC)C(O)CC1C1CCNC(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H50N2O7/c1-5-19(16-30)6-8-22(35-17(2)31)14-23(36-18(3)32)9-7-20-12-26(34-4)25(33)15-24(20)21-10-11-29-27(28)13-21/h19-27,29-30,33H,5-16,28H2,1-4H3
InChIKeySMKLSACYUPIGCO-UHFFFAOYSA-N
MW514.70 g/mol
LogP2.51
Rot. Bonds14

About [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate

[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (PubChem CID 163119013) has the molecular formula C27H50N2O7 and a molecular weight of 514.70 g/mol. Its IUPAC name is [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
PubChem CID163119013
Molecular FormulaC27H50N2O7
Molecular Weight514.70 g/mol
Exact Mass514.36
IUPAC Name[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
SMILESCCC(CO)CCC(CC(CCC1CC(OC)C(O)CC1C1CCNC(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H50N2O7/c1-5-19(16-30)6-8-22(35-17(2)31)14-23(36-18(3)32)9-7-20-12-26(34-4)25(33)15-24(20)21-10-11-29-27(28)13-21/h19-27,29-30,33H,5-16,28H2,1-4H3
InChIKeySMKLSACYUPIGCO-UHFFFAOYSA-N
XLogP2.51
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate
CID 163119471
[(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
[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
[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
[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate
CID 163169062
[(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
[(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
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate
CID 163155954
[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
[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 [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The IUPAC name of [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (CID 163119013) is [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate.
What is the SMILES notation for [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The canonical SMILES for [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate is CCC(CO)CCC(CC(CCC1CC(OC)C(O)CC1C1CCNC(N)C1)OC(C)=O)OC(C)=O.
What is the InChIKey of [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The InChIKey is SMKLSACYUPIGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O7/c1-5-19(16-30)6-8-22(35-17(2)31)14-23(36-18(3)32)9-7-20-12-26(34-4)25(33)15-24(20)21-10-11-29-27(28)13-21/h19-27,29-30,33H,5-16,28H2,1-4H3.
What are the key properties of [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate has a molecular weight of 514.70 g/mol, XLogP of 2.51, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate is sourced from PubChem (CID 163119013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).