[5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate

C28H30N2O4 — CID 67758811

IUPAC[5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
SMILESO=C(CC(c1ccccc1)c1cccnc1)NCCC1CCCc2c(OC(=O)CO)cccc21
InChIInChI=1S/C28H30N2O4/c31-19-28(33)34-26-13-5-11-23-21(9-4-12-24(23)26)14-16-30-27(32)17-25(20-7-2-1-3-8-20)22-10-6-15-29-18-22/h1-3,5-8,10-11,13,15,18,21,25,31H,4,9,12,14,16-17,19H2,(H,30,32)
InChIKeyMJAXZZRQNHFFQT-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.13
Rot. Bonds9

About [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate

[5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate (PubChem CID 67758811) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
PubChem CID67758811
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name[5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
SMILESO=C(CC(c1ccccc1)c1cccnc1)NCCC1CCCc2c(OC(=O)CO)cccc21
InChIInChI=1S/C28H30N2O4/c31-19-28(33)34-26-13-5-11-23-21(9-4-12-24(23)26)14-16-30-27(32)17-25(20-7-2-1-3-8-20)22-10-6-15-29-18-22/h1-3,5-8,10-11,13,15,18,21,25,31H,4,9,12,14,16-17,19H2,(H,30,32)
InChIKeyMJAXZZRQNHFFQT-UHFFFAOYSA-N
XLogP4.13
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The IUPAC name of [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate (CID 67758811) is [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate.
What is the SMILES notation for [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The canonical SMILES for [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate is O=C(CC(c1ccccc1)c1cccnc1)NCCC1CCCc2c(OC(=O)CO)cccc21.
What is the InChIKey of [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The InChIKey is MJAXZZRQNHFFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c31-19-28(33)34-26-13-5-11-23-21(9-4-12-24(23)26)14-16-30-27(32)17-25(20-7-2-1-3-8-20)22-10-6-15-29-18-22/h1-3,5-8,10-11,13,15,18,21,25,31H,4,9,12,14,16-17,19H2,(H,30,32).
What are the key properties of [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
[5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate has a molecular weight of 458.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate is sourced from PubChem (CID 67758811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).