1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol

C44H49NO4 — CID 66886343

IUPAC1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol
SMILESCOCC(C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H49NO4/c1-35(31-47-2)32-48-33-37-23-25-38(26-24-37)43(46)27-28-45(29-36-15-7-3-8-16-36)30-42(43)34-49-44(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41/h3-26,35,42,46H,27-34H2,1-2H3
InChIKeyDABOQOSGXCTPOX-UHFFFAOYSA-N
MW655.88 g/mol
LogP8.20
Rot. Bonds15

About 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol

1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol (PubChem CID 66886343) has the molecular formula C44H49NO4 and a molecular weight of 655.88 g/mol. Its IUPAC name is 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol
PubChem CID66886343
Molecular FormulaC44H49NO4
Molecular Weight655.88 g/mol
Exact Mass655.37
IUPAC Name1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol
SMILESCOCC(C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H49NO4/c1-35(31-47-2)32-48-33-37-23-25-38(26-24-37)43(46)27-28-45(29-36-15-7-3-8-16-36)30-42(43)34-49-44(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41/h3-26,35,42,46H,27-34H2,1-2H3
InChIKeyDABOQOSGXCTPOX-UHFFFAOYSA-N
XLogP8.20
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol
CID 66885863
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
6-benzyl-4-(3-phenylmethoxypropyl)-1-oxa-6-azaspiro[2.5]octane
CID 88931063
(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
CID 67496163
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982
[diphenyl(2-phenylmethoxyethoxy)methyl]benzene
CID 99938038
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634
1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine
CID 118166318
2-(1-benzyl-4,4-dimethylpiperidin-3-yl)ethanol
CID 117025569
1-benzyl-4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidine
CID 126572003

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol?
The IUPAC name of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol (CID 66886343) is 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol?
The canonical SMILES for 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol is COCC(C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol?
The InChIKey is DABOQOSGXCTPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49NO4/c1-35(31-47-2)32-48-33-37-23-25-38(26-24-37)43(46)27-28-45(29-36-15-7-3-8-16-36)30-42(43)34-49-44(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41/h3-26,35,42,46H,27-34H2,1-2H3.
What are the key properties of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol?
1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol has a molecular weight of 655.88 g/mol, XLogP of 8.20, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol is sourced from PubChem (CID 66886343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).