N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide

C26H36N6O4 — CID 118366982

IUPACN-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide
SMILESCC(C)n1cnc2c(-c3ccc(COCCCCCCC(=O)NO)cc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C26H36N6O4/c1-19(2)32-18-27-24-23(28-26(29-25(24)32)31-12-15-35-16-13-31)21-10-8-20(9-11-21)17-36-14-6-4-3-5-7-22(33)30-34/h8-11,18-19,34H,3-7,12-17H2,1-2H3,(H,30,33)
InChIKeyMEHNPOKCDARCRI-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.88
Rot. Bonds12

About N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide

N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide (PubChem CID 118366982) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide.

Molecular Properties

Compound NameN-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide
PubChem CID118366982
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC NameN-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide
SMILESCC(C)n1cnc2c(-c3ccc(COCCCCCCC(=O)NO)cc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C26H36N6O4/c1-19(2)32-18-27-24-23(28-26(29-25(24)32)31-12-15-35-16-13-31)21-10-8-20(9-11-21)17-36-14-6-4-3-5-7-22(33)30-34/h8-11,18-19,34H,3-7,12-17H2,1-2H3,(H,30,33)
InChIKeyMEHNPOKCDARCRI-UHFFFAOYSA-N
XLogP3.88
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
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 N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide?
The IUPAC name of N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide (CID 118366982) is N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide.
What is the SMILES notation for N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide?
The canonical SMILES for N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide is CC(C)n1cnc2c(-c3ccc(COCCCCCCC(=O)NO)cc3)nc(N3CCOCC3)nc21.
What is the InChIKey of N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide?
The InChIKey is MEHNPOKCDARCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-19(2)32-18-27-24-23(28-26(29-25(24)32)31-12-15-35-16-13-31)21-10-8-20(9-11-21)17-36-14-6-4-3-5-7-22(33)30-34/h8-11,18-19,34H,3-7,12-17H2,1-2H3,(H,30,33).
What are the key properties of N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide?
N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide has a molecular weight of 496.61 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide is sourced from PubChem (CID 118366982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).