[3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate

C24H27N4O8P — CID 146492035

About [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate

[3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate (PubChem CID 146492035) has the molecular formula C24H27N4O8P and a molecular weight of 530.47 g/mol. Its IUPAC name is [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 146492035
• Molecular Formula: C24H27N4O8P
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.16
• IUPAC Name: [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
• SMILES: C=C/C=C\C(=C/C=C)NC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)N(COP(=O)(O)O)C1=O)C2=O
• InChI: InChI=1S/C24H27N4O8P/c1-3-5-7-18(6-4-2)26-24(32)25-13-16-8-9-19-17(12-16)14-27(22(19)30)20-10-11-21(29)28(23(20)31)15-36-37(33,34)35/h3-9,12,20H,1-2,10-11,13-15H2,(H2,25,26,32)(H2,33,34,35)/b7-5-,18-6+
• InChIKey: KMBPWQDWHAZSOY-SRRQOFNWSA-N
• XLogP: 1.84
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate (CID 146492035) is [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate is C=C/C=C\C(=C/C=C)NC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)N(COP(=O)(O)O)C1=O)C2=O.

What is the InChIKey of [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The InChIKey is KMBPWQDWHAZSOY-SRRQOFNWSA-N. The full InChI is InChI=1S/C24H27N4O8P/c1-3-5-7-18(6-4-2)26-24(32)25-13-16-8-9-19-17(12-16)14-27(22(19)30)20-10-11-21(29)28(23(20)31)15-36-37(33,34)35/h3-9,12,20H,1-2,10-11,13-15H2,(H2,25,26,32)(H2,33,34,35)/b7-5-,18-6+.

What are the key properties of [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

[3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate has a molecular weight of 530.47 g/mol, XLogP of 1.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 146492035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).