8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one

C25H32N2O3 — CID 23525570

IUPAC8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1ccc(CCCCN2CC3CCC(C2=O)N3Cc2ccccc2)cc1OC
InChIInChI=1S/C25H32N2O3/c1-29-23-14-11-19(16-24(23)30-2)8-6-7-15-26-18-21-12-13-22(25(26)28)27(21)17-20-9-4-3-5-10-20/h3-5,9-11,14,16,21-22H,6-8,12-13,15,17-18H2,1-2H3
InChIKeyBOGYYZNMCGJYSZ-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.90
Rot. Bonds9

About 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one

8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 23525570) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID23525570
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1ccc(CCCCN2CC3CCC(C2=O)N3Cc2ccccc2)cc1OC
InChIInChI=1S/C25H32N2O3/c1-29-23-14-11-19(16-24(23)30-2)8-6-7-15-26-18-21-12-13-22(25(26)28)27(21)17-20-9-4-3-5-10-20/h3-5,9-11,14,16,21-22H,6-8,12-13,15,17-18H2,1-2H3
InChIKeyBOGYYZNMCGJYSZ-UHFFFAOYSA-N
XLogP3.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10142178
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 23525552
(3S)-1-benzyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperazin-2-one
CID 124752049
4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 143506518
3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155521639
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-one
CID 10680204
15-[4-(3,4-dimethoxyphenyl)butyl]-19-(5-phenylpentyl)-1,6,9,14-tetraoxa-15,19-diazadispiro[6.0.68.57]nonadeca-3,11-diene-2,5,10,13-tetrone
CID 139680196
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[3-[1-(3,4-dimethoxyphenyl)-7-phenylheptan-4-yl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10233518
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 43021963

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one (CID 23525570) is 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one is COc1ccc(CCCCN2CC3CCC(C2=O)N3Cc2ccccc2)cc1OC.
What is the InChIKey of 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is BOGYYZNMCGJYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-29-23-14-11-19(16-24(23)30-2)8-6-7-15-26-18-21-12-13-22(25(26)28)27(21)17-20-9-4-3-5-10-20/h3-5,9-11,14,16,21-22H,6-8,12-13,15,17-18H2,1-2H3.
What are the key properties of 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 408.54 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 23525570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).