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

C44H49NO4 — CID 66886140

IUPAC1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol
SMILESCOCC(C)COCc1ccc(C2(O)CCN(Cc3ccccc3)C(C)C2OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H49NO4/c1-34(31-47-3)32-48-33-37-24-26-38(27-25-37)43(46)28-29-45(30-36-16-8-4-9-17-36)35(2)42(43)49-44(39-18-10-5-11-19-39,40-20-12-6-13-21-40)41-22-14-7-15-23-41/h4-27,34-35,42,46H,28-33H2,1-3H3
InChIKeyLVHQLPRWAFDUAB-UHFFFAOYSA-N
MW655.88 g/mol
LogP8.35
Rot. Bonds14

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

1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol (PubChem CID 66886140) 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]-2-methyl-3-trityloxypiperidin-4-ol.

Molecular Properties

Compound Name1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol
PubChem CID66886140
Molecular FormulaC44H49NO4
Molecular Weight655.88 g/mol
Exact Mass655.37
IUPAC Name1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol
SMILESCOCC(C)COCc1ccc(C2(O)CCN(Cc3ccccc3)C(C)C2OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H49NO4/c1-34(31-47-3)32-48-33-37-24-26-38(27-25-37)43(46)28-29-45(30-36-16-8-4-9-17-36)35(2)42(43)49-44(39-18-10-5-11-19-39,40-20-12-6-13-21-40)41-22-14-7-15-23-41/h4-27,34-35,42,46H,28-33H2,1-3H3
InChIKeyLVHQLPRWAFDUAB-UHFFFAOYSA-N
XLogP8.35
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 58.35
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol?
The IUPAC name of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol (CID 66886140) is 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol.
What is the SMILES notation for 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol?
The canonical SMILES for 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol is COCC(C)COCc1ccc(C2(O)CCN(Cc3ccccc3)C(C)C2OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol?
The InChIKey is LVHQLPRWAFDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49NO4/c1-34(31-47-3)32-48-33-37-24-26-38(27-25-37)43(46)28-29-45(30-36-16-8-4-9-17-36)35(2)42(43)49-44(39-18-10-5-11-19-39,40-20-12-6-13-21-40)41-22-14-7-15-23-41/h4-27,34-35,42,46H,28-33H2,1-3H3.
What are the key properties of 1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol?
1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-2-methyl-3-trityloxypiperidin-4-ol has a molecular weight of 655.88 g/mol, XLogP of 8.35, 14 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]-2-methyl-3-trityloxypiperidin-4-ol is sourced from PubChem (CID 66886140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).