[1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate

C25H33N2O5P — CID 131953747

IUPAC[1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCC1(C)c2cc(C3CCC(N)(COP(=O)(O)O)C3)ccc2C(=O)N1CCCc1ccccc1
InChIInChI=1S/C25H33N2O5P/c1-24(2)22-15-19(20-12-13-25(26,16-20)17-32-33(29,30)31)10-11-21(22)23(28)27(24)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,20H,6,9,12-14,16-17,26H2,1-2H3,(H2,29,30,31)
InChIKeyIVSODBIUZONCIL-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.08
Rot. Bonds8

About [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate

[1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953747) has the molecular formula C25H33N2O5P and a molecular weight of 472.52 g/mol. Its IUPAC name is [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953747
Molecular FormulaC25H33N2O5P
Molecular Weight472.52 g/mol
Exact Mass472.21
IUPAC Name[1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCC1(C)c2cc(C3CCC(N)(COP(=O)(O)O)C3)ccc2C(=O)N1CCCc1ccccc1
InChIInChI=1S/C25H33N2O5P/c1-24(2)22-15-19(20-12-13-25(26,16-20)17-32-33(29,30)31)10-11-21(22)23(28)27(24)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,20H,6,9,12-14,16-17,26H2,1-2H3,(H2,29,30,31)
InChIKeyIVSODBIUZONCIL-UHFFFAOYSA-N
XLogP4.08
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953747) is [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate is CC1(C)c2cc(C3CCC(N)(COP(=O)(O)O)C3)ccc2C(=O)N1CCCc1ccccc1.
What is the InChIKey of [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is IVSODBIUZONCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O5P/c1-24(2)22-15-19(20-12-13-25(26,16-20)17-32-33(29,30)31)10-11-21(22)23(28)27(24)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,20H,6,9,12-14,16-17,26H2,1-2H3,(H2,29,30,31).
What are the key properties of [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate?
[1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 472.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).