7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H28N4O4 — CID 136735288

About 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136735288) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136735288
• Molecular Formula: C22H28N4O4
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.21
• IUPAC Name: 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: CCOc1ccc(O)c(CN2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)c1
• InChI: InChI=1S/C22H28N4O4/c1-3-30-16-6-7-20(28)15(11-16)12-26-9-4-5-19(26)21-23-18-13-25(14(2)27)10-8-17(18)22(29)24-21/h6-7,11,19,28H,3-5,8-10,12-13H2,1-2H3,(H,23,24,29)/t19-/m1/s1
• InChIKey: IMODHYGWKBGNJT-LJQANCHMSA-N
• XLogP: 2.12
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136735288) is 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1ccc(O)c(CN2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)c1.

What is the InChIKey of 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is IMODHYGWKBGNJT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-30-16-6-7-20(28)15(11-16)12-26-9-4-5-19(26)21-23-18-13-25(14(2)27)10-8-17(18)22(29)24-21/h6-7,11,19,28H,3-5,8-10,12-13H2,1-2H3,(H,23,24,29)/t19-/m1/s1.

What are the key properties of 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 412.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136735288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).