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

C32H32N4O4 — CID 98291921

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

(4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 98291921) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 98291921
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: (4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-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)N1CCCC1)C2=O
• InChI: InChI=1S/C32H32N4O4/c1-34-27-21-36(26(19-22-11-4-2-5-12-22)30(37)35-17-8-9-18-35)31(38)28(27)29(33-32(34)39)23-13-10-16-25(20-23)40-24-14-6-3-7-15-24/h2-7,10-16,20,26,29H,8-9,17-19,21H2,1H3,(H,33,39)/t26-,29+/m1/s1
• InChIKey: OZEOAQRBMKRQOK-UHSQPCAPSA-N
• XLogP: 4.51
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 98291921) is (4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-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 (4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-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)N1CCCC1)C2=O.

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

The InChIKey is OZEOAQRBMKRQOK-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-34-27-21-36(26(19-22-11-4-2-5-12-22)30(37)35-17-8-9-18-35)31(38)28(27)29(33-32(34)39)23-13-10-16-25(20-23)40-24-14-6-3-7-15-24/h2-7,10-16,20,26,29H,8-9,17-19,21H2,1H3,(H,33,39)/t26-,29+/m1/s1.

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

(4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 536.63 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 98291921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).