[1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid

C31H34N4O5 — CID 175849412

About [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid

[1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid (PubChem CID 175849412) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid
• PubChem CID: 175849412
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3CC4(CC(=O)C4)C3)n2)cc1)c1ccc(OCC2(NC(=O)O)CC2)cc1
• InChI: InChI=1S/C31H34N4O5/c1-29(2,22-5-9-26(10-6-22)40-20-31(12-13-31)34-28(37)38)21-3-7-25(8-4-21)39-17-23-11-14-32-27(33-23)35-18-30(19-35)15-24(36)16-30/h3-11,14,34H,12-13,15-20H2,1-2H3,(H,37,38)
• InChIKey: JBAXHXAXNDMJQX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid?

The IUPAC name of [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid (CID 175849412) is [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid.

What is the SMILES notation for [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid?

The canonical SMILES for [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid is CC(C)(c1ccc(OCc2ccnc(N3CC4(CC(=O)C4)C3)n2)cc1)c1ccc(OCC2(NC(=O)O)CC2)cc1.

What is the InChIKey of [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid?

The InChIKey is JBAXHXAXNDMJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-29(2,22-5-9-26(10-6-22)40-20-31(12-13-31)34-28(37)38)21-3-7-25(8-4-21)39-17-23-11-14-32-27(33-23)35-18-30(19-35)15-24(36)16-30/h3-11,14,34H,12-13,15-20H2,1-2H3,(H,37,38).

What are the key properties of [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid?

[1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid has a molecular weight of 542.64 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 175849412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).