2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid

C27H30N2O4 — CID 24945672

About 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 24945672) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 24945672
• Molecular Formula: C27H30N2O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1cccc(-c2ccc(CN3C(=O)C4(CCCC4)N=C3C3CC3)cc2)c1)C(=O)O
• InChI: InChI=1S/C27H30N2O4/c1-26(2,25(31)32)33-22-7-5-6-21(16-22)19-10-8-18(9-11-19)17-29-23(20-12-13-20)28-27(24(29)30)14-3-4-15-27/h5-11,16,20H,3-4,12-15,17H2,1-2H3,(H,31,32)
• InChIKey: VWGZNNSGVOFPCZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid (CID 24945672) is 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(-c2ccc(CN3C(=O)C4(CCCC4)N=C3C3CC3)cc2)c1)C(=O)O.

What is the InChIKey of 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is VWGZNNSGVOFPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-26(2,25(31)32)33-22-7-5-6-21(16-22)19-10-8-18(9-11-19)17-29-23(20-12-13-20)28-27(24(29)30)14-3-4-15-27/h5-11,16,20H,3-4,12-15,17H2,1-2H3,(H,31,32).

What are the key properties of 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?

2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-cyclopropyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24945672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).