2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid

C30H34N2O3 — CID 172524455

About 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid (PubChem CID 172524455) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
• PubChem CID: 172524455
• Molecular Formula: C30H34N2O3
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.26
• IUPAC Name: 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
• SMILES: NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(N3CC4(CCCCC4)C3)c2)c1
• InChI: InChI=1S/C30H34N2O3/c31-18-22-7-6-9-24(13-22)26-14-23(19-35-28-10-3-2-8-25(28)17-29(33)34)15-27(16-26)32-20-30(21-32)11-4-1-5-12-30/h2-3,6-10,13-16H,1,4-5,11-12,17-21,31H2,(H,33,34)
• InChIKey: MHIAPZJHROHKFP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 75.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid (CID 172524455) is 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(N3CC4(CCCCC4)C3)c2)c1.

What is the InChIKey of 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid?

The InChIKey is MHIAPZJHROHKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c31-18-22-7-6-9-24(13-22)26-14-23(19-35-28-10-3-2-8-25(28)17-29(33)34)15-27(16-26)32-20-30(21-32)11-4-1-5-12-30/h2-3,6-10,13-16H,1,4-5,11-12,17-21,31H2,(H,33,34).

What are the key properties of 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid?

2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 470.61 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 172524455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).