N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide

C24H32N6O5 — CID 118366988

IUPACN-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cc1CO
InChIInChI=1S/C24H32N6O5/c1-34-19-8-7-17(14-18(19)15-31)22-26-23(29-10-12-35-13-11-29)21-24(27-22)30(16-25-21)9-5-3-2-4-6-20(32)28-33/h7-8,14,16,31,33H,2-6,9-13,15H2,1H3,(H,28,32)
InChIKeyMMYQTORCXQCKAR-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.29
Rot. Bonds11

About N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide

N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide (PubChem CID 118366988) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide.

Molecular Properties

Compound NameN-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
PubChem CID118366988
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC NameN-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cc1CO
InChIInChI=1S/C24H32N6O5/c1-34-19-8-7-17(14-18(19)15-31)22-26-23(29-10-12-35-13-11-29)21-24(27-22)30(16-25-21)9-5-3-2-4-6-20(32)28-33/h7-8,14,16,31,33H,2-6,9-13,15H2,1H3,(H,28,32)
InChIKeyMMYQTORCXQCKAR-UHFFFAOYSA-N
XLogP2.29
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide?
The IUPAC name of N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide (CID 118366988) is N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide.
What is the SMILES notation for N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide?
The canonical SMILES for N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide is COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cc1CO.
What is the InChIKey of N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide?
The InChIKey is MMYQTORCXQCKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-34-19-8-7-17(14-18(19)15-31)22-26-23(29-10-12-35-13-11-29)21-24(27-22)30(16-25-21)9-5-3-2-4-6-20(32)28-33/h7-8,14,16,31,33H,2-6,9-13,15H2,1H3,(H,28,32).
What are the key properties of N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide?
N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide has a molecular weight of 484.56 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide is sourced from PubChem (CID 118366988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).