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

C30H36N4O3 — CID 4995321

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

6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4995321) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 4995321
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: 6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(CCCN1CCCCC1C)C2=O
• InChI: InChI=1S/C30H36N4O3/c1-3-16-34-26-21-33(19-10-18-32-17-8-7-11-22(32)2)29(35)27(26)28(31-30(34)36)23-12-9-15-25(20-23)37-24-13-5-4-6-14-24/h3-6,9,12-15,20,22,28H,1,7-8,10-11,16-19,21H2,2H3,(H,31,36)
• InChIKey: MHEHRCLQPVETPP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.09
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 6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4995321) is 6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

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

The canonical SMILES for 6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(CCCN1CCCCC1C)C2=O.

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

The InChIKey is MHEHRCLQPVETPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-3-16-34-26-21-33(19-10-18-32-17-8-7-11-22(32)2)29(35)27(26)28(31-30(34)36)23-12-9-15-25(20-23)37-24-13-5-4-6-14-24/h3-6,9,12-15,20,22,28H,1,7-8,10-11,16-19,21H2,2H3,(H,31,36).

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

6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 500.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4995321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).