1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol

C44H49NO4 — CID 66885863

IUPAC1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol
SMILESCOCC(C)COCc1ccc(C2C(O)CN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H49NO4/c1-34(30-47-2)31-48-32-36-23-25-37(26-24-36)43-38(28-45(29-42(43)46)27-35-15-7-3-8-16-35)33-49-44(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41/h3-26,34,38,42-43,46H,27-33H2,1-2H3
InChIKeyFJVZWXLSYYSUIM-UHFFFAOYSA-N
MW655.88 g/mol
LogP8.07
Rot. Bonds15

About 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol

1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol (PubChem CID 66885863) 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]-5-(trityloxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol
PubChem CID66885863
Molecular FormulaC44H49NO4
Molecular Weight655.88 g/mol
Exact Mass655.37
IUPAC Name1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol
SMILESCOCC(C)COCc1ccc(C2C(O)CN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H49NO4/c1-34(30-47-2)31-48-32-36-23-25-37(26-24-36)43-38(28-45(29-42(43)46)27-35-15-7-3-8-16-35)33-49-44(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41/h3-26,34,38,42-43,46H,27-33H2,1-2H3
InChIKeyFJVZWXLSYYSUIM-UHFFFAOYSA-N
XLogP8.07
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 ≤ 58.07
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

(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
CID 67496163
1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-3-(trityloxymethyl)piperidin-4-ol
CID 66886343
1-benzyl-4-(4-hydroxyphenyl)piperidine-3,5-diol
CID 22127210
1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
CID 139787605
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol
CID 68832341
[diphenyl(2-phenylmethoxyethoxy)methyl]benzene
CID 99938038
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol?
The IUPAC name of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol (CID 66885863) is 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol.
What is the SMILES notation for 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol?
The canonical SMILES for 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol is COCC(C)COCc1ccc(C2C(O)CN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol?
The InChIKey is FJVZWXLSYYSUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49NO4/c1-34(30-47-2)31-48-32-36-23-25-37(26-24-36)43-38(28-45(29-42(43)46)27-35-15-7-3-8-16-35)33-49-44(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41/h3-26,34,38,42-43,46H,27-33H2,1-2H3.
What are the key properties of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol?
1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol has a molecular weight of 655.88 g/mol, XLogP of 8.07, 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]-5-(trityloxymethyl)piperidin-3-ol is sourced from PubChem (CID 66885863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).