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

C28H30ClN5O4 — CID 98184418

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

(4S)-4-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 98184418) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)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-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 98184418
• Molecular Formula: C28H30ClN5O4
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.20
• IUPAC Name: (4S)-4-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)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](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCN(c3ccccc3OC)CC1)C2=O
• InChI: InChI=1S/C28H30ClN5O4/c1-3-12-34-22-17-33(27(36)25(22)26(30-28(34)37)19-8-4-5-9-20(19)29)18-24(35)32-15-13-31(14-16-32)21-10-6-7-11-23(21)38-2/h3-11,26H,1,12-18H2,2H3,(H,30,37)/t26-/m1/s1
• InChIKey: PRUCTYDNQLJJTK-AREMUKBSSA-N
• XLogP: 3.05
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)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-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 98184418) is (4S)-4-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)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-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)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-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)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](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCN(c3ccccc3OC)CC1)C2=O.

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

The InChIKey is PRUCTYDNQLJJTK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-3-12-34-22-17-33(27(36)25(22)26(30-28(34)37)19-8-4-5-9-20(19)29)18-24(35)32-15-13-31(14-16-32)21-10-6-7-11-23(21)38-2/h3-11,26H,1,12-18H2,2H3,(H,30,37)/t26-/m1/s1.

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

(4S)-4-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)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 536.03 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2-chlorophenyl)-6-[2-[4-(2-methoxyphenyl)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 98184418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).