2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone

C37H43NO6 — CID 140837318

IUPAC2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(OCC2(CO)CCN(C(=O)C3CC4C=CC3C4)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H43NO6/c1-41-31-12-6-28(7-13-31)37(29-8-14-32(42-2)15-9-29,30-10-16-33(43-3)17-11-30)44-25-36(24-39)18-20-38(21-19-36)35(40)34-23-26-4-5-27(34)22-26/h4-17,26-27,34,39H,18-25H2,1-3H3
InChIKeyLKNVDZJMMGTRJN-UHFFFAOYSA-N
MW597.75 g/mol
LogP5.83
Rot. Bonds11

About 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone

2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone (PubChem CID 140837318) has the molecular formula C37H43NO6 and a molecular weight of 597.75 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone
PubChem CID140837318
Molecular FormulaC37H43NO6
Molecular Weight597.75 g/mol
Exact Mass597.31
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(OCC2(CO)CCN(C(=O)C3CC4C=CC3C4)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H43NO6/c1-41-31-12-6-28(7-13-31)37(29-8-14-32(42-2)15-9-29,30-10-16-33(43-3)17-11-30)44-25-36(24-39)18-20-38(21-19-36)35(40)34-23-26-4-5-27(34)22-26/h4-17,26-27,34,39H,18-25H2,1-3H3
InChIKeyLKNVDZJMMGTRJN-UHFFFAOYSA-N
XLogP5.83
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone
CID 158177900
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 98330437
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone
CID 137345424
2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 154583672
N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 140837400
[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-(hydroxymethyl)piperidin-4-yl]methyl hypoiodite
CID 155089059
1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid
CID 91050449
2-bicyclo[2.2.1]hept-5-enyl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551690
[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21273715
ethyl 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 141084341
[6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837446
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 98329668

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone (CID 140837318) is 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone is COc1ccc(C(OCC2(CO)CCN(C(=O)C3CC4C=CC3C4)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone?
The InChIKey is LKNVDZJMMGTRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO6/c1-41-31-12-6-28(7-13-31)37(29-8-14-32(42-2)15-9-29,30-10-16-33(43-3)17-11-30)44-25-36(24-39)18-20-38(21-19-36)35(40)34-23-26-4-5-27(34)22-26/h4-17,26-27,34,39H,18-25H2,1-3H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone?
2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone has a molecular weight of 597.75 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 140837318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).