4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione

C26H30BrN5O3 — CID 3064301

IUPAC4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione
SMILESCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O
InChIInChI=1S/C19H23NO.C7H7BrN4O2/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h2-11,18-19H,12-15H2,1H3;1-2H3,(H,9,10)
InChIKeyZVXNYTIIVKQCSH-UHFFFAOYSA-N
MW540.46 g/mol
LogP3.61
Rot. Bonds4

About 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione

4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 3064301) has the molecular formula C26H30BrN5O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID3064301
Molecular FormulaC26H30BrN5O3
Molecular Weight540.46 g/mol
Exact Mass539.15
IUPAC Name4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione
SMILESCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O
InChIInChI=1S/C19H23NO.C7H7BrN4O2/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h2-11,18-19H,12-15H2,1H3;1-2H3,(H,9,10)
InChIKeyZVXNYTIIVKQCSH-UHFFFAOYSA-N
XLogP3.61
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione (CID 3064301) is 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione is CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O.
What is the InChIKey of 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is ZVXNYTIIVKQCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO.C7H7BrN4O2/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h2-11,18-19H,12-15H2,1H3;1-2H3,(H,9,10).
What are the key properties of 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione?
4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 540.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryloxy-1-methylpiperidine;8-bromo-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 3064301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).