3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide

C23H29N7O4 — CID 118374540

IUPAC3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)c1
InChIInChI=1S/C23H29N7O4/c24-20(32)16-6-5-7-17(14-16)21-26-22(29-10-12-34-13-11-29)19-23(27-21)30(15-25-19)9-4-2-1-3-8-18(31)28-33/h5-7,14-15,33H,1-4,8-13H2,(H2,24,32)(H,28,31)
InChIKeyIERFGLSPELTWBZ-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.88
Rot. Bonds10

About 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide

3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide (PubChem CID 118374540) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide.

Molecular Properties

Compound Name3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
PubChem CID118374540
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)c1
InChIInChI=1S/C23H29N7O4/c24-20(32)16-6-5-7-17(14-16)21-26-22(29-10-12-34-13-11-29)19-23(27-21)30(15-25-19)9-4-2-1-3-8-18(31)28-33/h5-7,14-15,33H,1-4,8-13H2,(H2,24,32)(H,28,31)
InChIKeyIERFGLSPELTWBZ-UHFFFAOYSA-N
XLogP1.88
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
The IUPAC name of 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide (CID 118374540) is 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide.
What is the SMILES notation for 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
The canonical SMILES for 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide is NC(=O)c1cccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)c1.
What is the InChIKey of 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
The InChIKey is IERFGLSPELTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4/c24-20(32)16-6-5-7-17(14-16)21-26-22(29-10-12-34-13-11-29)19-23(27-21)30(15-25-19)9-4-2-1-3-8-18(31)28-33/h5-7,14-15,33H,1-4,8-13H2,(H2,24,32)(H,28,31).
What are the key properties of 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide has a molecular weight of 467.53 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[7-(hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide is sourced from PubChem (CID 118374540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).