(4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C33H34N4O4 — CID 98292505

About (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 98292505) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 98292505
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CN1C(=O)N[C@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@H](Cc1ccccc1)C(=O)N1CCCCC1)C2=O
• InChI: InChI=1S/C33H34N4O4/c1-35-28-22-37(27(20-23-12-5-2-6-13-23)31(38)36-18-9-4-10-19-36)32(39)29(28)30(34-33(35)40)24-14-11-17-26(21-24)41-25-15-7-3-8-16-25/h2-3,5-8,11-17,21,27,30H,4,9-10,18-20,22H2,1H3,(H,34,40)/t27-,30-/m1/s1
• InChIKey: SDXWCPWZVLACCY-POURPWNDSA-N
• XLogP: 4.90
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 98292505) is (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)N[C@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@H](Cc1ccccc1)C(=O)N1CCCCC1)C2=O.

What is the InChIKey of (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is SDXWCPWZVLACCY-POURPWNDSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-35-28-22-37(27(20-23-12-5-2-6-13-23)31(38)36-18-9-4-10-19-36)32(39)29(28)30(34-33(35)40)24-14-11-17-26(21-24)41-25-15-7-3-8-16-25/h2-3,5-8,11-17,21,27,30H,4,9-10,18-20,22H2,1H3,(H,34,40)/t27-,30-/m1/s1.

What are the key properties of (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 550.66 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 98292505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).