3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C30H35N5O3 — CID 146627515

About 3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 146627515) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• PubChem CID: 146627515
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: 3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• SMILES: O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCC1c1ccncc1
• InChI: InChI=1S/C30H35N5O3/c36-27-19-25(23-7-2-1-3-8-23)32-22-34(27)21-30(38)14-18-33(20-29(30)12-4-5-13-29)28(37)35-17-6-9-26(35)24-10-15-31-16-11-24/h1-3,7-8,10-11,15-16,19,22,26,38H,4-6,9,12-14,17-18,20-21H2
• InChIKey: ZJHAGRRNQMSHTA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The IUPAC name of 3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 146627515) is 3-[[10-hydroxy-7-(2-pyridin-4-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-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The canonical SMILES for 3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCC1c1ccncc1.

What is the InChIKey of 3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The InChIKey is ZJHAGRRNQMSHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c36-27-19-25(23-7-2-1-3-8-23)32-22-34(27)21-30(38)14-18-33(20-29(30)12-4-5-13-29)28(37)35-17-6-9-26(35)24-10-15-31-16-11-24/h1-3,7-8,10-11,15-16,19,22,26,38H,4-6,9,12-14,17-18,20-21H2.

What are the key properties of 3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

3-[[10-hydroxy-7-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 513.64 g/mol, XLogP of 4.26, 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-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 146627515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).