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

C29H34N4O4 — CID 92956633

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

(4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 92956633) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 92956633
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: (4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(CCCN1CCOCC1)C2=O
• InChI: InChI=1S/C29H34N4O4/c1-2-12-33-25-20-32(14-7-13-31-15-17-36-18-16-31)28(34)26(25)27(30-29(33)35)23-10-6-11-24(19-23)37-21-22-8-4-3-5-9-22/h2-6,8-11,19,27H,1,7,12-18,20-21H2,(H,30,35)/t27-/m0/s1
• InChIKey: XKKHRPRGUJWMAO-MHZLTWQESA-N
• XLogP: 3.34
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.34
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)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 92956633) is (4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

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

The canonical SMILES for (4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(CCCN1CCOCC1)C2=O.

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

The InChIKey is XKKHRPRGUJWMAO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34N4O4/c1-2-12-33-25-20-32(14-7-13-31-15-17-36-18-16-31)28(34)26(25)27(30-29(33)35)23-10-6-11-24(19-23)37-21-22-8-4-3-5-9-22/h2-6,8-11,19,27H,1,7,12-18,20-21H2,(H,30,35)/t27-/m0/s1.

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

(4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 502.62 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 92956633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).