1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

C29H33FN4O2 — CID 46073918

About 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (PubChem CID 46073918) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
• PubChem CID: 46073918
• Molecular Formula: C29H33FN4O2
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.26
• IUPAC Name: 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
• SMILES: CCC(C(=O)N1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)c(C)c3)c2C1)c1ccccc1
• InChI: InChI=1S/C29H33FN4O2/c1-3-23(21-10-6-4-7-11-21)28(35)34-17-14-26-24(19-34)27(36-22-12-13-25(30)20(2)18-22)32-29(31-26)33-15-8-5-9-16-33/h4,6-7,10-13,18,23H,3,5,8-9,14-17,19H2,1-2H3
• InChIKey: WGDWLMARCGORRL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?

The IUPAC name of 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (CID 46073918) is 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.

What is the SMILES notation for 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?

The canonical SMILES for 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)c(C)c3)c2C1)c1ccccc1.

What is the InChIKey of 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?

The InChIKey is WGDWLMARCGORRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-3-23(21-10-6-4-7-11-21)28(35)34-17-14-26-24(19-34)27(36-22-12-13-25(30)20(2)18-22)32-29(31-26)33-15-8-5-9-16-33/h4,6-7,10-13,18,23H,3,5,8-9,14-17,19H2,1-2H3.

What are the key properties of 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?

1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one has a molecular weight of 488.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 46073918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).