N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide

C27H38N6O4 — CID 171350278

IUPACN-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide
SMILESCC(C)n1cnc2c(-c3ccc(COCCCCCCCC(=O)NO)cc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C27H38N6O4/c1-20(2)33-19-28-25-24(29-27(30-26(25)33)32-13-16-36-17-14-32)22-11-9-21(10-12-22)18-37-15-7-5-3-4-6-8-23(34)31-35/h9-12,19-20,35H,3-8,13-18H2,1-2H3,(H,31,34)
InChIKeyKGEDSSXKMPWUPA-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.27
Rot. Bonds13

About N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide

N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide (PubChem CID 171350278) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide.

Molecular Properties

Compound NameN-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide
PubChem CID171350278
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC NameN-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide
SMILESCC(C)n1cnc2c(-c3ccc(COCCCCCCCC(=O)NO)cc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C27H38N6O4/c1-20(2)33-19-28-25-24(29-27(30-26(25)33)32-13-16-36-17-14-32)22-11-9-21(10-12-22)18-37-15-7-5-3-4-6-8-23(34)31-35/h9-12,19-20,35H,3-8,13-18H2,1-2H3,(H,31,34)
InChIKeyKGEDSSXKMPWUPA-UHFFFAOYSA-N
XLogP4.27
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.27
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-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide?
The IUPAC name of N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide (CID 171350278) is N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide.
What is the SMILES notation for N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide?
The canonical SMILES for N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide is CC(C)n1cnc2c(-c3ccc(COCCCCCCCC(=O)NO)cc3)nc(N3CCOCC3)nc21.
What is the InChIKey of N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide?
The InChIKey is KGEDSSXKMPWUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-20(2)33-19-28-25-24(29-27(30-26(25)33)32-13-16-36-17-14-32)22-11-9-21(10-12-22)18-37-15-7-5-3-4-6-8-23(34)31-35/h9-12,19-20,35H,3-8,13-18H2,1-2H3,(H,31,34).
What are the key properties of N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide?
N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide has a molecular weight of 510.64 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-8-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octanamide is sourced from PubChem (CID 171350278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).