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

C26H36N4O3 — CID 5175083

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

4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 5175083) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 5175083
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: 4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)NC(c2ccc(OCC)cc2)C2=C1CN(CCCN1CCCCC1C)C2=O
• InChI: InChI=1S/C26H36N4O3/c1-4-14-30-22-18-29(17-8-16-28-15-7-6-9-19(28)3)25(31)23(22)24(27-26(30)32)20-10-12-21(13-11-20)33-5-2/h4,10-13,19,24H,1,5-9,14-18H2,2-3H3,(H,27,32)
• InChIKey: NQPVBPJKMSXEKW-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	3.70
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 4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 5175083) is 4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccc(OCC)cc2)C2=C1CN(CCCN1CCCCC1C)C2=O.

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

The InChIKey is NQPVBPJKMSXEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-4-14-30-22-18-29(17-8-16-28-15-7-6-9-19(28)3)25(31)23(22)24(27-26(30)32)20-10-12-21(13-11-20)33-5-2/h4,10-13,19,24H,1,5-9,14-18H2,2-3H3,(H,27,32).

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

4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 452.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethoxyphenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 5175083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).