[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate

C31H42N2O2 — CID 175766877

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCCCc1ccc(-c2ccc3c(c2)CC(CC)(CC)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C31H42N2O2/c1-4-7-8-22-9-11-23(12-10-22)25-13-14-27-26(19-25)20-31(5-2,6-3)29(27)32-30(34)35-28-21-33-17-15-24(28)16-18-33/h9-14,19,24,28-29H,4-8,15-18,20-21H2,1-3H3,(H,32,34)/t28-,29?/m0/s1
InChIKeyPBSGIOQVNXTGAU-XLTVJXRZSA-N
MW474.69 g/mol
LogP6.92
Rot. Bonds8

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766877) 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-(4-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-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766877
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCCCc1ccc(-c2ccc3c(c2)CC(CC)(CC)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C31H42N2O2/c1-4-7-8-22-9-11-23(12-10-22)25-13-14-27-26(19-25)20-31(5-2,6-3)29(27)32-30(34)35-28-21-33-17-15-24(28)16-18-33/h9-14,19,24,28-29H,4-8,15-18,20-21H2,1-3H3,(H,32,34)/t28-,29?/m0/s1
InChIKeyPBSGIOQVNXTGAU-XLTVJXRZSA-N
XLogP6.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739488
[(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-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739563
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156739952
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830416
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156740014
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766908
[(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-[6-fluoro-2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739736
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-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-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate (CID 175766877) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-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-(4-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-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate is CCCCc1ccc(-c2ccc3c(c2)CC(CC)(CC)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is PBSGIOQVNXTGAU-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-4-7-8-22-9-11-23(12-10-22)25-13-14-27-26(19-25)20-31(5-2,6-3)29(27)32-30(34)35-28-21-33-17-15-24(28)16-18-33/h9-14,19,24,28-29H,4-8,15-18,20-21H2,1-3H3,(H,32,34)/t28-,29?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 474.69 g/mol, XLogP of 6.92, 8 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-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).