2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C25H30N2O4 — CID 57124700

IUPAC2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CONC(=CC1CCCC1)c1cccnc1)C2
InChIInChI=1S/C25H30N2O4/c28-25(29)17-30-24-9-3-7-20-13-19(10-11-22(20)24)16-31-27-23(14-18-5-1-2-6-18)21-8-4-12-26-15-21/h3-4,7-9,12,14-15,18-19,27H,1-2,5-6,10-11,13,16-17H2,(H,28,29)
InChIKeyRAOGZRBDJKZEMJ-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.40
Rot. Bonds9

About 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 57124700) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID57124700
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CONC(=CC1CCCC1)c1cccnc1)C2
InChIInChI=1S/C25H30N2O4/c28-25(29)17-30-24-9-3-7-20-13-19(10-11-22(20)24)16-31-27-23(14-18-5-1-2-6-18)21-8-4-12-26-15-21/h3-4,7-9,12,14-15,18-19,27H,1-2,5-6,10-11,13,16-17H2,(H,28,29)
InChIKeyRAOGZRBDJKZEMJ-UHFFFAOYSA-N
XLogP4.40
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 57124700) is 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(CONC(=CC1CCCC1)c1cccnc1)C2.
What is the InChIKey of 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is RAOGZRBDJKZEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-25(29)17-30-24-9-3-7-20-13-19(10-11-22(20)24)16-31-27-23(14-18-5-1-2-6-18)21-8-4-12-26-15-21/h3-4,7-9,12,14-15,18-19,27H,1-2,5-6,10-11,13,16-17H2,(H,28,29).
What are the key properties of 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 422.53 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(2-cyclopentyl-1-pyridin-3-ylethenyl)amino]oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 57124700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).