2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide

C29H39N5O5S — CID 69403350

IUPAC2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)CN1CC2CN(CCN(CCOc3ccc(C#N)cc3)S(C)(=O)=O)CC(C1)O2)c1ccccc1
InChIInChI=1S/C29H39N5O5S/c1-23(25-6-4-3-5-7-25)17-31-29(35)22-33-20-27-18-32(19-28(21-33)39-27)12-13-34(40(2,36)37)14-15-38-26-10-8-24(16-30)9-11-26/h3-11,23,27-28H,12-15,17-22H2,1-2H3,(H,31,35)
InChIKeyBKDVSZUMFDAQCO-UHFFFAOYSA-N
MW569.73 g/mol
LogP1.50
Rot. Bonds13

About 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide

2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide (PubChem CID 69403350) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide
PubChem CID69403350
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Name2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)CN1CC2CN(CCN(CCOc3ccc(C#N)cc3)S(C)(=O)=O)CC(C1)O2)c1ccccc1
InChIInChI=1S/C29H39N5O5S/c1-23(25-6-4-3-5-7-25)17-31-29(35)22-33-20-27-18-32(19-28(21-33)39-27)12-13-34(40(2,36)37)14-15-38-26-10-8-24(16-30)9-11-26/h3-11,23,27-28H,12-15,17-22H2,1-2H3,(H,31,35)
InChIKeyBKDVSZUMFDAQCO-UHFFFAOYSA-N
XLogP1.50
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
CID 24997929
N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide
CID 11511946
2-(4-cyanophenoxy)-N-(2-phenylpropyl)acetamide
CID 16540648
3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid
CID 68928742
N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 69401621
N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998241
tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid
CID 67096432
4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
CID 18540454
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 11641986
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 11597831
2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
CID 25001749

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide?
The IUPAC name of 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide (CID 69403350) is 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide.
What is the SMILES notation for 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide?
The canonical SMILES for 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide is CC(CNC(=O)CN1CC2CN(CCN(CCOc3ccc(C#N)cc3)S(C)(=O)=O)CC(C1)O2)c1ccccc1.
What is the InChIKey of 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide?
The InChIKey is BKDVSZUMFDAQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-23(25-6-4-3-5-7-25)17-31-29(35)22-33-20-27-18-32(19-28(21-33)39-27)12-13-34(40(2,36)37)14-15-38-26-10-8-24(16-30)9-11-26/h3-11,23,27-28H,12-15,17-22H2,1-2H3,(H,31,35).
What are the key properties of 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide?
2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide has a molecular weight of 569.73 g/mol, XLogP of 1.50, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide is sourced from PubChem (CID 69403350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).