5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine

C42H48N2O3 — CID 155546680

IUPAC5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine
SMILESNCCCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1cccc2ccccc12
InChIInChI=1S/C42H48N2O3/c43-27-14-4-11-26-39-41(46-31-34-18-7-2-8-19-34)42(47-32-35-20-9-3-10-21-35)40(45-30-33-16-5-1-6-17-33)29-44(39)28-37-24-15-23-36-22-12-13-25-38(36)37/h1-3,5-10,12-13,15-25,39-42H,4,11,14,26-32,43H2/t39-,40+,41-,42-/m1/s1
InChIKeyCGDCKGLQKVGUCQ-SZRGUQLDSA-N
MW628.86 g/mol
LogP8.30
Rot. Bonds16

About 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine

5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine (PubChem CID 155546680) has the molecular formula C42H48N2O3 and a molecular weight of 628.86 g/mol. Its IUPAC name is 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine
PubChem CID155546680
Molecular FormulaC42H48N2O3
Molecular Weight628.86 g/mol
Exact Mass628.37
IUPAC Name5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine
SMILESNCCCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1cccc2ccccc12
InChIInChI=1S/C42H48N2O3/c43-27-14-4-11-26-39-41(46-31-34-18-7-2-8-19-34)42(47-32-35-20-9-3-10-21-35)40(45-30-33-16-5-1-6-17-33)29-44(39)28-37-24-15-23-36-22-12-13-25-38(36)37/h1-3,5-10,12-13,15-25,39-42H,4,11,14,26-32,43H2/t39-,40+,41-,42-/m1/s1
InChIKeyCGDCKGLQKVGUCQ-SZRGUQLDSA-N
XLogP8.30
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine?
The IUPAC name of 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine (CID 155546680) is 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine.
What is the SMILES notation for 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine?
The canonical SMILES for 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine is NCCCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1cccc2ccccc12.
What is the InChIKey of 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine?
The InChIKey is CGDCKGLQKVGUCQ-SZRGUQLDSA-N. The full InChI is InChI=1S/C42H48N2O3/c43-27-14-4-11-26-39-41(46-31-34-18-7-2-8-19-34)42(47-32-35-20-9-3-10-21-35)40(45-30-33-16-5-1-6-17-33)29-44(39)28-37-24-15-23-36-22-12-13-25-38(36)37/h1-3,5-10,12-13,15-25,39-42H,4,11,14,26-32,43H2/t39-,40+,41-,42-/m1/s1.
What are the key properties of 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine?
5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine has a molecular weight of 628.86 g/mol, XLogP of 8.30, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine is sourced from PubChem (CID 155546680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).