3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C29H35N5O3 — CID 146627562

About 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 146627562) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• PubChem CID: 146627562
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• SMILES: O=C(N1CCC(n2cccc2)C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
• InChI: InChI=1S/C29H35N5O3/c35-26-18-25(23-8-2-1-3-9-23)30-22-34(26)21-29(37)13-17-33(20-28(29)11-4-5-12-28)27(36)32-16-10-24(19-32)31-14-6-7-15-31/h1-3,6-9,14-15,18,22,24,37H,4-5,10-13,16-17,19-21H2
• InChIKey: UFPMXQGYGRXWRX-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The IUPAC name of 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 146627562) is 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

What is the SMILES notation for 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The canonical SMILES for 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CCC(n2cccc2)C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1.

What is the InChIKey of 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The InChIKey is UFPMXQGYGRXWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c35-26-18-25(23-8-2-1-3-9-23)30-22-34(26)21-29(37)13-17-33(20-28(29)11-4-5-12-28)27(36)32-16-10-24(19-32)31-14-6-7-15-31/h1-3,6-9,14-15,18,22,24,37H,4-5,10-13,16-17,19-21H2.

What are the key properties of 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 501.63 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10-hydroxy-7-(3-pyrrol-1-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 146627562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).