hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate

C56H89NO8 — CID 156755089

IUPAChexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOOC(=O)C(CCCCCCCCCCCCCC)C1(CC2CCN(Cc3ccccc3)CC2)Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C56H89NO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-36-53(58)63-65-64-55(60)50(35-31-26-24-22-20-18-16-14-12-10-8-6-2)56(44-48-41-51(61-3)52(62-4)42-49(48)54(56)59)43-46-37-39-57(40-38-46)45-47-33-29-28-30-34-47/h28-30,33-34,41-42,46,50H,5-27,31-32,35-40,43-45H2,1-4H3
InChIKeyLXKMMSAXQSJQPT-UHFFFAOYSA-N
MW904.33 g/mol
LogP14.85
Rot. Bonds37

About hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate

hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate (PubChem CID 156755089) has the molecular formula C56H89NO8 and a molecular weight of 904.33 g/mol. Its IUPAC name is hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate.

Molecular Properties

Compound Namehexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate
PubChem CID156755089
Molecular FormulaC56H89NO8
Molecular Weight904.33 g/mol
Exact Mass903.66
IUPAC Namehexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOOC(=O)C(CCCCCCCCCCCCCC)C1(CC2CCN(Cc3ccccc3)CC2)Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C56H89NO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-36-53(58)63-65-64-55(60)50(35-31-26-24-22-20-18-16-14-12-10-8-6-2)56(44-48-41-51(61-3)52(62-4)42-49(48)54(56)59)43-46-37-39-57(40-38-46)45-47-33-29-28-30-34-47/h28-30,33-34,41-42,46,50H,5-27,31-32,35-40,43-45H2,1-4H3
InChIKeyLXKMMSAXQSJQPT-UHFFFAOYSA-N
XLogP14.85
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.33
LogP ≤ 514.85
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

tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride
CID 169080338
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
CID 10179997
(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 175025769
(2R)-2-[(R)-(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 76963216
(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;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
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
2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione
CID 11560788
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
CID 140604647

Frequently Asked Questions

What is the IUPAC name of hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate?
The IUPAC name of hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate (CID 156755089) is hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate.
What is the SMILES notation for hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate?
The canonical SMILES for hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate is CCCCCCCCCCCCCCCC(=O)OOOC(=O)C(CCCCCCCCCCCCCC)C1(CC2CCN(Cc3ccccc3)CC2)Cc2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate?
The InChIKey is LXKMMSAXQSJQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H89NO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-36-53(58)63-65-64-55(60)50(35-31-26-24-22-20-18-16-14-12-10-8-6-2)56(44-48-41-51(61-3)52(62-4)42-49(48)54(56)59)43-46-37-39-57(40-38-46)45-47-33-29-28-30-34-47/h28-30,33-34,41-42,46,50H,5-27,31-32,35-40,43-45H2,1-4H3.
What are the key properties of hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate?
hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate has a molecular weight of 904.33 g/mol, XLogP of 14.85, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]hexadecaneperoxoate is sourced from PubChem (CID 156755089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).