tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride

C52H82ClNO8 — CID 169080338

IUPACtetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride
SMILESCCCCCCCCCCCCCC(=O)OOOC(=O)C(CCCCCCCCCCCC)C1(CC2CCN(Cc3ccccc3)CC2)Cc2cc(OC)c(OC)cc2C1=O.Cl
InChIInChI=1S/C52H81NO8.ClH/c1-5-7-9-11-13-15-17-19-21-23-28-32-49(54)59-61-60-51(56)46(31-27-22-20-18-16-14-12-10-8-6-2)52(40-44-37-47(57-3)48(58-4)38-45(44)50(52)55)39-42-33-35-53(36-34-42)41-43-29-25-24-26-30-43;/h24-26,29-30,37-38,42,46H,5-23,27-28,31-36,39-41H2,1-4H3;1H
InChIKeyCDKMYHFACIGZLP-UHFFFAOYSA-N
MW884.68 g/mol
LogP13.71
Rot. Bonds33

About tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride

tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride (PubChem CID 169080338) has the molecular formula C52H82ClNO8 and a molecular weight of 884.68 g/mol. Its IUPAC name is tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride.

Molecular Properties

Compound Nametetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride
PubChem CID169080338
Molecular FormulaC52H82ClNO8
Molecular Weight884.68 g/mol
Exact Mass883.57
IUPAC Nametetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride
SMILESCCCCCCCCCCCCCC(=O)OOOC(=O)C(CCCCCCCCCCCC)C1(CC2CCN(Cc3ccccc3)CC2)Cc2cc(OC)c(OC)cc2C1=O.Cl
InChIInChI=1S/C52H81NO8.ClH/c1-5-7-9-11-13-15-17-19-21-23-28-32-49(54)59-61-60-51(56)46(31-27-22-20-18-16-14-12-10-8-6-2)52(40-44-37-47(57-3)48(58-4)38-45(44)50(52)55)39-42-33-35-53(36-34-42)41-43-29-25-24-26-30-43;/h24-26,29-30,37-38,42,46H,5-23,27-28,31-36,39-41H2,1-4H3;1H
InChIKeyCDKMYHFACIGZLP-UHFFFAOYSA-N
XLogP13.71
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.68
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate
CID 156755089
2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
CID 10204115
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one;hydrochloride
CID 10179996
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 10179997
(2R)-2-[(R)-(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 76963216
(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 175025769
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
CID 68952193
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340

Frequently Asked Questions

What is the IUPAC name of tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride?
The IUPAC name of tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride (CID 169080338) is tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride.
What is the SMILES notation for tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride?
The canonical SMILES for tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride is CCCCCCCCCCCCCC(=O)OOOC(=O)C(CCCCCCCCCCCC)C1(CC2CCN(Cc3ccccc3)CC2)Cc2cc(OC)c(OC)cc2C1=O.Cl.
What is the InChIKey of tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride?
The InChIKey is CDKMYHFACIGZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H81NO8.ClH/c1-5-7-9-11-13-15-17-19-21-23-28-32-49(54)59-61-60-51(56)46(31-27-22-20-18-16-14-12-10-8-6-2)52(40-44-37-47(57-3)48(58-4)38-45(44)50(52)55)39-42-33-35-53(36-34-42)41-43-29-25-24-26-30-43;/h24-26,29-30,37-38,42,46H,5-23,27-28,31-36,39-41H2,1-4H3;1H.
What are the key properties of tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride?
tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride has a molecular weight of 884.68 g/mol, XLogP of 13.71, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride is sourced from PubChem (CID 169080338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).