(4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C29H32N4O4 — CID 93135342

About (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93135342) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93135342
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C2=O
• InChI: InChI=1S/C29H32N4O4/c1-3-13-32-24-19-33(28(35)25(24)26(30-29(32)36)22-11-9-20(2)10-12-22)23(18-21-7-5-4-6-8-21)27(34)31-14-16-37-17-15-31/h3-12,23,26H,1,13-19H2,2H3,(H,30,36)/t23-,26-/m0/s1
• InChIKey: LWZIELNPXRWIFC-OZXSUGGESA-N
• XLogP: 2.81
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93135342) is (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C2=O.

What is the InChIKey of (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is LWZIELNPXRWIFC-OZXSUGGESA-N. The full InChI is InChI=1S/C29H32N4O4/c1-3-13-32-24-19-33(28(35)25(24)26(30-29(32)36)22-11-9-20(2)10-12-22)23(18-21-7-5-4-6-8-21)27(34)31-14-16-37-17-15-31/h3-12,23,26H,1,13-19H2,2H3,(H,30,36)/t23-,26-/m0/s1.

What are the key properties of (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 500.60 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93135342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).