[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C29H38N2O2 — CID 175766743

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC(C)(C)c1cccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C29H38N2O2/c1-28(2,3)23-8-6-7-20(16-23)21-9-10-24-22(15-21)17-29(4,5)26(24)30-27(32)33-25-18-31-13-11-19(25)12-14-31/h6-10,15-16,19,25-26H,11-14,17-18H2,1-5H3,(H,30,32)/t25-,26?/m0/s1
InChIKeySSIRTUNFYXYLDB-PMCHYTPCSA-N
MW446.64 g/mol
LogP6.09
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766743) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766743
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC(C)(C)c1cccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C29H38N2O2/c1-28(2,3)23-8-6-7-20(16-23)21-9-10-24-22(15-21)17-29(4,5)26(24)30-27(32)33-25-18-31-13-11-19(25)12-14-31/h6-10,15-16,19,25-26H,11-14,17-18H2,1-5H3,(H,30,32)/t25-,26?/m0/s1
InChIKeySSIRTUNFYXYLDB-PMCHYTPCSA-N
XLogP6.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766778
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766900
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739484
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739582
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 175766935
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739548
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766775
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739488
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739807
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 175766609
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739677

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 175766743) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CC(C)(C)c1cccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is SSIRTUNFYXYLDB-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-28(2,3)23-8-6-7-20(16-23)21-9-10-24-22(15-21)17-29(4,5)26(24)30-27(32)33-25-18-31-13-11-19(25)12-14-31/h6-10,15-16,19,25-26H,11-14,17-18H2,1-5H3,(H,30,32)/t25-,26?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 446.64 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).