[1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate

C24H36N4O5S — CID 142659642

IUPAC[1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate
SMILESCCS(=O)(=O)N1CC2CC(CN(CC(COc3ccc(C#N)cc3)OC(=O)NC(C)(C)C)C2)C1
InChIInChI=1S/C24H36N4O5S/c1-5-34(30,31)28-14-19-10-20(15-28)13-27(12-19)16-22(33-23(29)26-24(2,3)4)17-32-21-8-6-18(11-25)7-9-21/h6-9,19-20,22H,5,10,12-17H2,1-4H3,(H,26,29)
InChIKeyGFRPKJRPEXSIHC-UHFFFAOYSA-N
MW492.64 g/mol
LogP2.43
Rot. Bonds8

About [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate

[1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate (PubChem CID 142659642) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate
PubChem CID142659642
Molecular FormulaC24H36N4O5S
Molecular Weight492.64 g/mol
Exact Mass492.24
IUPAC Name[1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate
SMILESCCS(=O)(=O)N1CC2CC(CN(CC(COc3ccc(C#N)cc3)OC(=O)NC(C)(C)C)C2)C1
InChIInChI=1S/C24H36N4O5S/c1-5-34(30,31)28-14-19-10-20(15-28)13-27(12-19)16-22(33-23(29)26-24(2,3)4)17-32-21-8-6-18(11-25)7-9-21/h6-9,19-20,22H,5,10,12-17H2,1-4H3,(H,26,29)
InChIKeyGFRPKJRPEXSIHC-UHFFFAOYSA-N
XLogP2.43
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 54316128
[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate
CID 172854361
[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
CID 87919430
4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile
CID 141010931
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
CID 18540927
tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490283
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate
CID 86588969
tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate
CID 69038729
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate
CID 91060475
[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 174813622

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate (CID 142659642) is [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate is CCS(=O)(=O)N1CC2CC(CN(CC(COc3ccc(C#N)cc3)OC(=O)NC(C)(C)C)C2)C1.
What is the InChIKey of [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate?
The InChIKey is GFRPKJRPEXSIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5S/c1-5-34(30,31)28-14-19-10-20(15-28)13-27(12-19)16-22(33-23(29)26-24(2,3)4)17-32-21-8-6-18(11-25)7-9-21/h6-9,19-20,22H,5,10,12-17H2,1-4H3,(H,26,29).
What are the key properties of [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate?
[1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate has a molecular weight of 492.64 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 142659642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).