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

C28H30ClN5O3 — CID 93004570

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

(4S)-4-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93004570) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-4-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93004570
• Molecular Formula: C28H30ClN5O3
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.20
• IUPAC Name: (4S)-4-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCN(c3ccccc3C)CC1)C2=O
• InChI: InChI=1S/C28H30ClN5O3/c1-3-11-34-23-17-33(27(36)25(23)26(30-28(34)37)20-8-6-9-21(29)16-20)18-24(35)32-14-12-31(13-15-32)22-10-5-4-7-19(22)2/h3-10,16,26H,1,11-15,17-18H2,2H3,(H,30,37)/t26-/m0/s1
• InChIKey: JPZSVTWRRFIWGG-SANMLTNESA-N
• XLogP: 3.35
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	3.35
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-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4S)-4-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93004570) is (4S)-4-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

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

The canonical SMILES for (4S)-4-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCN(c3ccccc3C)CC1)C2=O.

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

The InChIKey is JPZSVTWRRFIWGG-SANMLTNESA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-3-11-34-23-17-33(27(36)25(23)26(30-28(34)37)20-8-6-9-21(29)16-20)18-24(35)32-14-12-31(13-15-32)22-10-5-4-7-19(22)2/h3-10,16,26H,1,11-15,17-18H2,2H3,(H,30,37)/t26-/m0/s1.

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

(4S)-4-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 520.03 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-chlorophenyl)-6-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93004570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).