1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone

C21H26N4O2 — CID 92608905

About 1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone

1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone (PubChem CID 92608905) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone
• PubChem CID: 92608905
• Molecular Formula: C21H26N4O2
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.21
• IUPAC Name: 1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone
• SMILES: CN1CCc2nc([C@H]3CCCN(C(=O)COc4ccccc4)C3)ncc2C1
• InChI: InChI=1S/C21H26N4O2/c1-24-11-9-19-17(13-24)12-22-21(23-19)16-6-5-10-25(14-16)20(26)15-27-18-7-3-2-4-8-18/h2-4,7-8,12,16H,5-6,9-11,13-15H2,1H3/t16-/m0/s1
• InChIKey: CPGXHUGAHZSAOY-INIZCTEOSA-N
• XLogP: 2.25
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone (CID 92608905) is 1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone.

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

The canonical SMILES for 1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone is CN1CCc2nc([C@H]3CCCN(C(=O)COc4ccccc4)C3)ncc2C1.

What is the InChIKey of 1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone?

The InChIKey is CPGXHUGAHZSAOY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-24-11-9-19-17(13-24)12-22-21(23-19)16-6-5-10-25(14-16)20(26)15-27-18-7-3-2-4-8-18/h2-4,7-8,12,16H,5-6,9-11,13-15H2,1H3/t16-/m0/s1.

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

1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 366.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 92608905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).