3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C28H33N3O3 — CID 42238811

About 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 42238811) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 42238811
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCC[C@H](c3nc(C)ncc3-c3cccc(C)c3)C2)cc1OC
• InChI: InChI=1S/C28H33N3O3/c1-19-7-5-8-22(15-19)24-17-29-20(2)30-28(24)23-9-6-14-31(18-23)27(32)13-11-21-10-12-25(33-3)26(16-21)34-4/h5,7-8,10,12,15-17,23H,6,9,11,13-14,18H2,1-4H3/t23-/m0/s1
• InChIKey: OFDCXGVOXWWGNB-QHCPKHFHSA-N
• XLogP: 5.12
• TPSA: 64.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 42238811) is 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC[C@H](c3nc(C)ncc3-c3cccc(C)c3)C2)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The InChIKey is OFDCXGVOXWWGNB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19-7-5-8-22(15-19)24-17-29-20(2)30-28(24)23-9-6-14-31(18-23)27(32)13-11-21-10-12-25(33-3)26(16-21)34-4/h5,7-8,10,12,15-17,23H,6,9,11,13-14,18H2,1-4H3/t23-/m0/s1.

What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 459.59 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 42238811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).