8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C25H28FN5O2 — CID 146466841

About 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466841) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146466841
• Molecular Formula: C25H28FN5O2
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.22
• IUPAC Name: 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: COC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(C)c1ccc(F)cc1
• InChI: InChI=1S/C25H28FN5O2/c1-16-13-31(17(2)18-5-7-19(26)8-6-18)21(15-33-4)14-30(16)23-11-24(32)29(3)22-10-9-20(12-27)28-25(22)23/h5-11,16-17,21H,13-15H2,1-4H3/t16-,17?,21-/m0/s1
• InChIKey: AVCJVHRFWZSAJI-RFXBXZJJSA-N
• XLogP: 3.23
• TPSA: 74.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466841) is 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is COC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(C)c1ccc(F)cc1.

What is the InChIKey of 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is AVCJVHRFWZSAJI-RFXBXZJJSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-16-13-31(17(2)18-5-7-19(26)8-6-18)21(15-33-4)14-30(16)23-11-24(32)29(3)22-10-9-20(12-27)28-25(22)23/h5-11,16-17,21H,13-15H2,1-4H3/t16-,17?,21-/m0/s1.

What are the key properties of 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 449.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).