3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one

C25H34N4O4 — CID 139414698

About 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one (PubChem CID 139414698) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one
• PubChem CID: 139414698
• Molecular Formula: C25H34N4O4
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.26
• IUPAC Name: 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one
• SMILES: COCC1CN(c2cc(=O)n(CC3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cn2)C1
• InChI: InChI=1S/C25H34N4O4/c1-19(21-6-4-3-5-7-21)12-23(30)27-10-8-25(32,9-11-27)17-29-18-26-22(13-24(29)31)28-14-20(15-28)16-33-2/h3-7,13,18-20,32H,8-12,14-17H2,1-2H3
• InChIKey: LHKQBQKWLNDBBW-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one (CID 139414698) is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one is COCC1CN(c2cc(=O)n(CC3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cn2)C1.

What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one?

The InChIKey is LHKQBQKWLNDBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-19(21-6-4-3-5-7-21)12-23(30)27-10-8-25(32,9-11-27)17-29-18-26-22(13-24(29)31)28-14-20(15-28)16-33-2/h3-7,13,18-20,32H,8-12,14-17H2,1-2H3.

What are the key properties of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one?

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one has a molecular weight of 454.57 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 139414698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).