4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium

C101H152BrN8O12PdS2- — CID 163441779

IUPAC4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium
SMILESCC(C)(C)OC(=O)CCCS(=O)(=O)CCCBr.CC(C)(C)OC(=O)CCCS(=O)(=O)CCCOc1ccc(N2C[C@H]3CNC[C@@H]2C(C)(C)C3)cc1.CC1(C)C[C@@H]2CN(Cc3ccccc3)C[C@H]1N(c1ccc(O)cc1)C2.CCOc1ccc(N2C[C@H]3CN(Cc4ccccc4)C[C@@H]2C(C)(C)C3)cc1.CCOc1ccc(N2C[C@H]3CNC[C@@H]2C(C)(C)C3)cc1.[CH3-].[Pd]
InChIInChI=1S/C26H42N2O5S.C24H32N2O.C22H28N2O.C17H26N2O.C11H21BrO4S.CH3.Pd/c1-25(2,3)33-24(29)8-6-14-34(30,31)15-7-13-32-22-11-9-21(10-12-22)28-19-20-16-26(4,5)23(28)18-27-17-20;1-4-27-22-12-10-21(11-13-22)26-17-20-14-24(2,3)23(26)18-25(16-20)15-19-8-6-5-7-9-19;1-22(2)12-18-14-23(13-17-6-4-3-5-7-17)16-21(22)24(15-18)19-8-10-20(25)11-9-19;1-4-20-15-7-5-14(6-8-15)19-12-13-9-17(2,3)16(19)11-18-10-13;1-11(2,3)16-10(13)6-4-8-17(14,15)9-5-7-12;;/h9-12,20,23,27H,6-8,13-19H2,1-5H3;5-13,20,23H,4,14-18H2,1-3H3;3-11,18,21,25H,12-16H2,1-2H3;5-8,13,16,18H,4,9-12H2,1-3H3;4-9H2,1-3H3;1H3;/q;;;;;-1;/t2*20-,23-;18-,21-;13-,16-;;;/m1111.../s1
InChIKeyQJNJEHZPVVPNDA-NJBDVFCJSA-N
MW1920.83 g/mol
LogP18.43
Rot. Bonds28

About 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium

4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium (PubChem CID 163441779) has the molecular formula C101H152BrN8O12PdS2- and a molecular weight of 1920.83 g/mol. Its IUPAC name is 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium.

Molecular Properties

Compound Name4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium
PubChem CID163441779
Molecular FormulaC101H152BrN8O12PdS2-
Molecular Weight1920.83 g/mol
Exact Mass1917.92
IUPAC Name4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium
SMILESCC(C)(C)OC(=O)CCCS(=O)(=O)CCCBr.CC(C)(C)OC(=O)CCCS(=O)(=O)CCCOc1ccc(N2C[C@H]3CNC[C@@H]2C(C)(C)C3)cc1.CC1(C)C[C@@H]2CN(Cc3ccccc3)C[C@H]1N(c1ccc(O)cc1)C2.CCOc1ccc(N2C[C@H]3CN(Cc4ccccc4)C[C@@H]2C(C)(C)C3)cc1.CCOc1ccc(N2C[C@H]3CNC[C@@H]2C(C)(C)C3)cc1.[CH3-].[Pd]
InChIInChI=1S/C26H42N2O5S.C24H32N2O.C22H28N2O.C17H26N2O.C11H21BrO4S.CH3.Pd/c1-25(2,3)33-24(29)8-6-14-34(30,31)15-7-13-32-22-11-9-21(10-12-22)28-19-20-16-26(4,5)23(28)18-27-17-20;1-4-27-22-12-10-21(11-13-22)26-17-20-14-24(2,3)23(26)18-25(16-20)15-19-8-6-5-7-9-19;1-22(2)12-18-14-23(13-17-6-4-3-5-7-17)16-21(22)24(15-18)19-8-10-20(25)11-9-19;1-4-20-15-7-5-14(6-8-15)19-12-13-9-17(2,3)16(19)11-18-10-13;1-11(2,3)16-10(13)6-4-8-17(14,15)9-5-7-12;;/h9-12,20,23,27H,6-8,13-19H2,1-5H3;5-13,20,23H,4,14-18H2,1-3H3;3-11,18,21,25H,12-16H2,1-2H3;5-8,13,16,18H,4,9-12H2,1-3H3;4-9H2,1-3H3;1H3;/q;;;;;-1;/t2*20-,23-;18-,21-;13-,16-;;;/m1111.../s1
InChIKeyQJNJEHZPVVPNDA-NJBDVFCJSA-N
XLogP18.43
TPSA212.30 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.83
LogP ≤ 518.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium with MolForge

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Related Compounds

tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 138543743
tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 155220662
tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 70153591
tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol
CID 157282265
(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane
CID 155627928
(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 158919810
tert-butyl N-[1-benzyl-4-(4-bromobutanoylamino)pyrrolidin-3-yl]carbamate
CID 67133715
[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
CID 159489901
tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
CID 58266905
(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220547
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium?
The IUPAC name of 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium (CID 163441779) is 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium.
What is the SMILES notation for 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium?
The canonical SMILES for 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium is CC(C)(C)OC(=O)CCCS(=O)(=O)CCCBr.CC(C)(C)OC(=O)CCCS(=O)(=O)CCCOc1ccc(N2C[C@H]3CNC[C@@H]2C(C)(C)C3)cc1.CC1(C)C[C@@H]2CN(Cc3ccccc3)C[C@H]1N(c1ccc(O)cc1)C2.CCOc1ccc(N2C[C@H]3CN(Cc4ccccc4)C[C@@H]2C(C)(C)C3)cc1.CCOc1ccc(N2C[C@H]3CNC[C@@H]2C(C)(C)C3)cc1.[CH3-].[Pd].
What is the InChIKey of 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium?
The InChIKey is QJNJEHZPVVPNDA-NJBDVFCJSA-N. The full InChI is InChI=1S/C26H42N2O5S.C24H32N2O.C22H28N2O.C17H26N2O.C11H21BrO4S.CH3.Pd/c1-25(2,3)33-24(29)8-6-14-34(30,31)15-7-13-32-22-11-9-21(10-12-22)28-19-20-16-26(4,5)23(28)18-27-17-20;1-4-27-22-12-10-21(11-13-22)26-17-20-14-24(2,3)23(26)18-25(16-20)15-19-8-6-5-7-9-19;1-22(2)12-18-14-23(13-17-6-4-3-5-7-17)16-21(22)24(15-18)19-8-10-20(25)11-9-19;1-4-20-15-7-5-14(6-8-15)19-12-13-9-17(2,3)16(19)11-18-10-13;1-11(2,3)16-10(13)6-4-8-17(14,15)9-5-7-12;;/h9-12,20,23,27H,6-8,13-19H2,1-5H3;5-13,20,23H,4,14-18H2,1-3H3;3-11,18,21,25H,12-16H2,1-2H3;5-8,13,16,18H,4,9-12H2,1-3H3;4-9H2,1-3H3;1H3;/q;;;;;-1;/t2*20-,23-;18-,21-;13-,16-;;;/m1111.../s1.
What are the key properties of 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium?
4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium has a molecular weight of 1920.83 g/mol, XLogP of 18.43, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-benzyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenol;(1R,5S)-3-benzyl-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;tert-butyl 4-(3-bromopropylsulfonyl)butanoate;tert-butyl 4-[3-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenoxy]propylsulfonyl]butanoate;carbanide;(1R,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane;palladium is sourced from PubChem (CID 163441779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).