[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C28H34N2O3 — CID 156739665

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3ccc4c(c3)CCCO4)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C28H34N2O3/c1-28(2)16-22-15-19(20-6-8-24-21(14-20)4-3-13-32-24)5-7-23(22)26(28)29-27(31)33-25-17-30-11-9-18(25)10-12-30/h5-8,14-15,18,25-26H,3-4,9-13,16-17H2,1-2H3,(H,29,31)/t25-,26?/m1/s1
InChIKeyVYARJWJBCVJEJT-DCWQJPKNSA-N
MW446.59 g/mol
LogP5.12
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739665) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739665
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3ccc4c(c3)CCCO4)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C28H34N2O3/c1-28(2)16-22-15-19(20-6-8-24-21(14-20)4-3-13-32-24)5-7-23(22)26(28)29-27(31)33-25-17-30-11-9-18(25)10-12-30/h5-8,14-15,18,25-26H,3-4,9-13,16-17H2,1-2H3,(H,29,31)/t25-,26?/m1/s1
InChIKeyVYARJWJBCVJEJT-DCWQJPKNSA-N
XLogP5.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate with MolForge

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Related Compounds

[(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-[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-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766743
[(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-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739487
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 156739499
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739518
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 156739665) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CC1(C)Cc2cc(-c3ccc4c(c3)CCCO4)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is VYARJWJBCVJEJT-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-28(2)16-22-15-19(20-6-8-24-21(14-20)4-3-13-32-24)5-7-23(22)26(28)29-27(31)33-25-17-30-11-9-18(25)10-12-30/h5-8,14-15,18,25-26H,3-4,9-13,16-17H2,1-2H3,(H,29,31)/t25-,26?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 446.59 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).