5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one

C26H30BrN3O2 — CID 122422762

IUPAC5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one
SMILESO=C(C1CCC(=O)N1Cc1ccccc1Br)N1CC2CC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C26H30BrN3O2/c27-23-9-5-4-8-22(23)18-30-24(10-11-25(30)31)26(32)29-16-20-12-21(17-29)15-28(14-20)13-19-6-2-1-3-7-19/h1-9,20-21,24H,10-18H2
InChIKeySWDRBVQIXYVDIZ-UHFFFAOYSA-N
MW496.45 g/mol
LogP3.92
Rot. Bonds5

About 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one

5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one (PubChem CID 122422762) has the molecular formula C26H30BrN3O2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one
PubChem CID122422762
Molecular FormulaC26H30BrN3O2
Molecular Weight496.45 g/mol
Exact Mass495.15
IUPAC Name5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one
SMILESO=C(C1CCC(=O)N1Cc1ccccc1Br)N1CC2CC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C26H30BrN3O2/c27-23-9-5-4-8-22(23)18-30-24(10-11-25(30)31)26(32)29-16-20-12-21(17-29)15-28(14-20)13-19-6-2-1-3-7-19/h1-9,20-21,24H,10-18H2
InChIKeySWDRBVQIXYVDIZ-UHFFFAOYSA-N
XLogP3.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 110387635
(5S)-5-(3-benzyl-3-azabicyclo[3.3.1]nonane-7-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 122432421
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
Se-phenyl 1-benzyl-5-oxopyrrolidine-2-carboselenoate
CID 15337768
5-(6-benzoyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
CID 123561568
1-benzyl-5-(2-methylmorpholine-4-carbonyl)pyrrolidin-2-one
CID 110631322
1-[(2-chlorophenyl)methyl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 139023933
(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10823634
1-benzyl-5-(2-phenylmorpholine-4-carbonyl)pyrrolidin-2-one
CID 110629818
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
5-(4-benzylpiperazine-1-carbonyl)-1-methylpyrrolidin-2-one
CID 110687274
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-[1-(cyclobutanecarbonyl)azetidin-3-yl]-2-oxoacetamide
CID 134349368

Frequently Asked Questions

What is the IUPAC name of 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one (CID 122422762) is 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one is O=C(C1CCC(=O)N1Cc1ccccc1Br)N1CC2CC(CN(Cc3ccccc3)C2)C1.
What is the InChIKey of 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one?
The InChIKey is SWDRBVQIXYVDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O2/c27-23-9-5-4-8-22(23)18-30-24(10-11-25(30)31)26(32)29-16-20-12-21(17-29)15-28(14-20)13-19-6-2-1-3-7-19/h1-9,20-21,24H,10-18H2.
What are the key properties of 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one?
5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one has a molecular weight of 496.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-1-[(2-bromophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 122422762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).