[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate

C28H36N2O2 — CID 156739548

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCC(C)c1cccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C28H36N2O2/c1-18(2)20-6-5-7-21(14-20)22-8-9-24-23(15-22)16-28(3,4)26(24)29-27(31)32-25-17-30-12-10-19(25)11-13-30/h5-9,14-15,18-19,25-26H,10-13,16-17H2,1-4H3,(H,29,31)/t25-,26?/m1/s1
InChIKeyCNWOPLHIQGSZSB-DCWQJPKNSA-N
MW432.61 g/mol
LogP5.92
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739548) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739548
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCC(C)c1cccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C28H36N2O2/c1-18(2)20-6-5-7-21(14-20)22-8-9-24-23(15-22)16-28(3,4)26(24)29-27(31)32-25-17-30-12-10-19(25)11-13-30/h5-9,14-15,18-19,25-26H,10-13,16-17H2,1-4H3,(H,29,31)/t25-,26?/m1/s1
InChIKeyCNWOPLHIQGSZSB-DCWQJPKNSA-N
XLogP5.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.92
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-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 175766935
[(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-[(1R)-6-fluoro-2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 166127291
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(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-[5-(3,5-dimethyl-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739727
[(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-[6-(3-chlorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766704
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739626
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739677
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 175766703

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(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) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate is CC(C)c1cccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is CNWOPLHIQGSZSB-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-18(2)20-6-5-7-21(14-20)22-8-9-24-23(15-22)16-28(3,4)26(24)29-27(31)32-25-17-30-12-10-19(25)11-13-30/h5-9,14-15,18-19,25-26H,10-13,16-17H2,1-4H3,(H,29,31)/t25-,26?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 432.61 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).