3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C33H39N5O4 — CID 139375667

About 3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139375667) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is 3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• PubChem CID: 139375667
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: 3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• SMILES: CC(=O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C33H39N5O4/c1-25(39)35-18-19-38(29(21-35)27-12-6-3-7-13-27)31(41)36-17-16-33(42,32(22-36)14-8-9-15-32)23-37-24-34-28(20-30(37)40)26-10-4-2-5-11-26/h2-7,10-13,20,24,29,42H,8-9,14-19,21-23H2,1H3/t29-,33+/m0/s1
• InChIKey: AWAIVXFEKRZZPS-RYCFQHDISA-N
• XLogP: 3.93
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 139375667) is 3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

What is the SMILES notation for 3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The canonical SMILES for 3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is CC(=O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.

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

The InChIKey is AWAIVXFEKRZZPS-RYCFQHDISA-N. The full InChI is InChI=1S/C33H39N5O4/c1-25(39)35-18-19-38(29(21-35)27-12-6-3-7-13-27)31(41)36-17-16-33(42,32(22-36)14-8-9-15-32)23-37-24-34-28(20-30(37)40)26-10-4-2-5-11-26/h2-7,10-13,20,24,29,42H,8-9,14-19,21-23H2,1H3/t29-,33+/m0/s1.

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

3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 569.71 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(10S)-7-[(2R)-4-acetyl-2-phenylpiperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139375667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).