1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid

C33H38N4O4 — CID 175786560

About 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid

1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid (PubChem CID 175786560) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid
• PubChem CID: 175786560
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(C(=O)N2CCC(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1
• InChI: InChI=1S/C33H38N4O4/c38-30-20-28(24-9-3-1-4-10-24)34-23-36(30)21-27-14-17-35(22-33(27)15-7-8-16-33)32(41)37-18-13-26(31(39)40)19-29(37)25-11-5-2-6-12-25/h1-6,9-12,20,23,26-27,29H,7-8,13-19,21-22H2,(H,39,40)
• InChIKey: JXXCRCMLYZTPCE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid (CID 175786560) is 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)N2CCC(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1.

What is the InChIKey of 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid?

The InChIKey is JXXCRCMLYZTPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c38-30-20-28(24-9-3-1-4-10-24)34-23-36(30)21-27-14-17-35(22-33(27)15-7-8-16-33)32(41)37-18-13-26(31(39)40)19-29(37)25-11-5-2-6-12-25/h1-6,9-12,20,23,26-27,29H,7-8,13-19,21-22H2,(H,39,40).

What are the key properties of 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid?

1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 175786560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).