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

C31H42N2O2 — CID 175766900

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCC1(CC)Cc2cc(-c3cccc(C(C)(C)C)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C31H42N2O2/c1-6-31(7-2)19-24-17-23(22-9-8-10-25(18-22)30(3,4)5)11-12-26(24)28(31)32-29(34)35-27-20-33-15-13-21(27)14-16-33/h8-12,17-18,21,27-28H,6-7,13-16,19-20H2,1-5H3,(H,32,34)/t27-,28?/m0/s1
InChIKeySMIPZGLMIXQBLV-MBMZGMDYSA-N
MW474.69 g/mol
LogP6.88
Rot. Bonds5

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766900) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-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-diethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766900
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCC1(CC)Cc2cc(-c3cccc(C(C)(C)C)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C31H42N2O2/c1-6-31(7-2)19-24-17-23(22-9-8-10-25(18-22)30(3,4)5)11-12-26(24)28(31)32-29(34)35-27-20-33-15-13-21(27)14-16-33/h8-12,17-18,21,27-28H,6-7,13-16,19-20H2,1-5H3,(H,32,34)/t27-,28?/m0/s1
InChIKeySMIPZGLMIXQBLV-MBMZGMDYSA-N
XLogP6.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.88
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-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766743
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739563
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766877
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 175766953
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate
CID 175766713
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739495
[(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
[(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-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739582
[(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-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172734707
[(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

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-diethyl-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-diethyl-1,3-dihydroinden-1-yl]carbamate (CID 175766900) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-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-diethyl-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-diethyl-1,3-dihydroinden-1-yl]carbamate is CCC1(CC)Cc2cc(-c3cccc(C(C)(C)C)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is SMIPZGLMIXQBLV-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-6-31(7-2)19-24-17-23(22-9-8-10-25(18-22)30(3,4)5)11-12-26(24)28(31)32-29(34)35-27-20-33-15-13-21(27)14-16-33/h8-12,17-18,21,27-28H,6-7,13-16,19-20H2,1-5H3,(H,32,34)/t27-,28?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 474.69 g/mol, XLogP of 6.88, 5 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-diethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).