(4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C24H32N4O5 — CID 92951556

About (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 92951556) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 92951556
• Molecular Formula: C24H32N4O5
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.24
• IUPAC Name: (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)N[C@@H](c2cc(OC)cc(OC)c2)C2=C1CN(CCCN1CCOCC1)C2=O
• InChI: InChI=1S/C24H32N4O5/c1-4-6-28-20-16-27(8-5-7-26-9-11-33-12-10-26)23(29)21(20)22(25-24(28)30)17-13-18(31-2)15-19(14-17)32-3/h4,13-15,22H,1,5-12,16H2,2-3H3,(H,25,30)/t22-/m0/s1
• InChIKey: XOZHSDLXSXOLGA-QFIPXVFZSA-N
• XLogP: 1.77
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 92951556) is (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cc(OC)cc(OC)c2)C2=C1CN(CCCN1CCOCC1)C2=O.

What is the InChIKey of (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is XOZHSDLXSXOLGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-4-6-28-20-16-27(8-5-7-26-9-11-33-12-10-26)23(29)21(20)22(25-24(28)30)17-13-18(31-2)15-19(14-17)32-3/h4,13-15,22H,1,5-12,16H2,2-3H3,(H,25,30)/t22-/m0/s1.

What are the key properties of (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 456.54 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3,5-dimethoxyphenyl)-6-(3-morpholin-4-ylpropyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 92951556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).