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

C22H27ClN4O — CID 110241257

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

3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 110241257) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 110241257
• Molecular Formula: C22H27ClN4O
• Molecular Weight: 398.94 g/mol
• Exact Mass: 398.19
• IUPAC Name: 3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
• SMILES: CN1CCc2nc(C3CCCN(C(=O)CCc4ccc(Cl)cc4)C3)ncc2C1
• InChI: InChI=1S/C22H27ClN4O/c1-26-12-10-20-18(14-26)13-24-22(25-20)17-3-2-11-27(15-17)21(28)9-6-16-4-7-19(23)8-5-16/h4-5,7-8,13,17H,2-3,6,9-12,14-15H2,1H3
• InChIKey: NBZYYYBFGOKVBT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.94
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one (CID 110241257) is 3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one is CN1CCc2nc(C3CCCN(C(=O)CCc4ccc(Cl)cc4)C3)ncc2C1.

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

The InChIKey is NBZYYYBFGOKVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-26-12-10-20-18(14-26)13-24-22(25-20)17-3-2-11-27(15-17)21(28)9-6-16-4-7-19(23)8-5-16/h4-5,7-8,13,17H,2-3,6,9-12,14-15H2,1H3.

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

3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 398.94 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110241257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).