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

C28H32N4O4 — CID 3248321

IUPAC6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(CCCN1CCOCC1)C2=O
InChIInChI=1S/C28H32N4O4/c1-2-12-32-24-20-31(14-7-13-30-15-17-35-18-16-30)27(33)25(24)26(29-28(32)34)21-8-6-11-23(19-21)36-22-9-4-3-5-10-22/h2-6,8-11,19,26H,1,7,12-18,20H2,(H,29,34)
InChIKeyUYDCDOSFIAGSOB-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.55
Rot. Bonds9

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

6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 3248321) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID3248321
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(CCCN1CCOCC1)C2=O
InChIInChI=1S/C28H32N4O4/c1-2-12-32-24-20-31(14-7-13-30-15-17-35-18-16-30)27(33)25(24)26(29-28(32)34)21-8-6-11-23(19-21)36-22-9-4-3-5-10-22/h2-6,8-11,19,26H,1,7,12-18,20H2,(H,29,34)
InChIKeyUYDCDOSFIAGSOB-UHFFFAOYSA-N
XLogP3.55
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

(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
6-(3-methoxypropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3577229
(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
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
1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3456496
4-(4-methoxyphenyl)-6-(2-morpholin-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790547
(4S)-1-ethyl-6-(2-morpholin-4-yl-2-oxoethyl)-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93134939
6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4287364
(4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93116654
(4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93135252
(4S)-4-(3-chlorophenyl)-6-(2-morpholin-4-ium-4-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7271515
(4R)-4-(3,5-dimethoxyphenyl)-6-(2-phenylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115652

Frequently Asked Questions

What is the IUPAC name of 6-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 3248321) is 6-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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(CCCN1CCOCC1)C2=O.
What is the InChIKey of 6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is UYDCDOSFIAGSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-2-12-32-24-20-31(14-7-13-30-15-17-35-18-16-30)27(33)25(24)26(29-28(32)34)21-8-6-11-23(19-21)36-22-9-4-3-5-10-22/h2-6,8-11,19,26H,1,7,12-18,20H2,(H,29,34).
What are the key properties of 6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 488.59 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-morpholin-4-ylpropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 3248321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).