N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide

C31H36N2O2 — CID 54235925

IUPACN-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc2c(c1)CC[C@@H](CCN1CCC(c3ccccc3)CC1)[C@@H]2O)c1ccccc1
InChIInChI=1S/C31H36N2O2/c34-30-26(17-20-33-18-15-25(16-19-33)24-7-3-1-4-8-24)12-13-28-21-23(11-14-29(28)30)22-32-31(35)27-9-5-2-6-10-27/h1-11,14,21,25-26,30,34H,12-13,15-20,22H2,(H,32,35)/t26-,30-/m0/s1
InChIKeyQMOKOBGVFPXUGE-YZNIXAGQSA-N
MW468.64 g/mol
LogP5.48
Rot. Bonds7

About N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide

N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide (PubChem CID 54235925) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide
PubChem CID54235925
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC NameN-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc2c(c1)CC[C@@H](CCN1CCC(c3ccccc3)CC1)[C@@H]2O)c1ccccc1
InChIInChI=1S/C31H36N2O2/c34-30-26(17-20-33-18-15-25(16-19-33)24-7-3-1-4-8-24)12-13-28-21-23(11-14-29(28)30)22-32-31(35)27-9-5-2-6-10-27/h1-11,14,21,25-26,30,34H,12-13,15-20,22H2,(H,32,35)/t26-,30-/m0/s1
InChIKeyQMOKOBGVFPXUGE-YZNIXAGQSA-N
XLogP5.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide?
The IUPAC name of N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide (CID 54235925) is N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide is O=C(NCc1ccc2c(c1)CC[C@@H](CCN1CCC(c3ccccc3)CC1)[C@@H]2O)c1ccccc1.
What is the InChIKey of N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide?
The InChIKey is QMOKOBGVFPXUGE-YZNIXAGQSA-N. The full InChI is InChI=1S/C31H36N2O2/c34-30-26(17-20-33-18-15-25(16-19-33)24-7-3-1-4-8-24)12-13-28-21-23(11-14-29(28)30)22-32-31(35)27-9-5-2-6-10-27/h1-11,14,21,25-26,30,34H,12-13,15-20,22H2,(H,32,35)/t26-,30-/m0/s1.
What are the key properties of N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide?
N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide has a molecular weight of 468.64 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide is sourced from PubChem (CID 54235925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).