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

C29H32ClN5O4 — CID 46075587

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

4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 46075587) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)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: 4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 46075587
• Molecular Formula: C29H32ClN5O4
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)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)NC(c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCN(c3ccccc3OCC)CC1)C2=O
• InChI: InChI=1S/C29H32ClN5O4/c1-3-12-35-23-18-34(28(37)26(23)27(31-29(35)38)20-8-7-9-21(30)17-20)19-25(36)33-15-13-32(14-16-33)22-10-5-6-11-24(22)39-4-2/h3,5-11,17,27H,1,4,12-16,18-19H2,2H3,(H,31,38)
• InChIKey: CDINIZJAZLYUHT-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	3.44
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 4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)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 4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 46075587) is 4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)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 4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)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 4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)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)NC(c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCN(c3ccccc3OCC)CC1)C2=O.

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

The InChIKey is CDINIZJAZLYUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-3-12-35-23-18-34(28(37)26(23)27(31-29(35)38)20-8-7-9-21(30)17-20)19-25(36)33-15-13-32(14-16-33)22-10-5-6-11-24(22)39-4-2/h3,5-11,17,27H,1,4,12-16,18-19H2,2H3,(H,31,38).

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

4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)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 550.06 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-6-[2-[4-(2-ethoxyphenyl)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 46075587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).