ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H33N3O7 — CID 95183853

About ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95183853) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95183853
• Molecular Formula: C24H33N3O7
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.23
• IUPAC Name: ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H33N3O7/c1-5-33-22(28)16-8-7-11-27(13-16)14-17-20(23(29)34-6-2)21(26-24(30)25-17)15-9-10-18(31-3)19(12-15)32-4/h9-10,12,16,21H,5-8,11,13-14H2,1-4H3,(H2,25,26,30)/t16-,21-/m0/s1
• InChIKey: HULNCYQQVATLIX-KKSFZXQISA-N
• XLogP: 2.15
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95183853) is ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is HULNCYQQVATLIX-KKSFZXQISA-N. The full InChI is InChI=1S/C24H33N3O7/c1-5-33-22(28)16-8-7-11-27(13-16)14-17-20(23(29)34-6-2)21(26-24(30)25-17)15-9-10-18(31-3)19(12-15)32-4/h9-10,12,16,21H,5-8,11,13-14H2,1-4H3,(H2,25,26,30)/t16-,21-/m0/s1.

What are the key properties of ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95183853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).