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

C28H31N3O2 — CID 175766559

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate
SMILESCC1(C)Cc2cc(-c3cncc4ccccc34)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C28H31N3O2/c1-28(2)14-21-13-19(24-16-29-15-20-5-3-4-6-22(20)24)7-8-23(21)26(28)30-27(32)33-25-17-31-11-9-18(25)10-12-31/h3-8,13,15-16,18,25-26H,9-12,14,17H2,1-2H3,(H,30,32)/t25-,26?/m0/s1
InChIKeyWWUOALATOUDLHO-PMCHYTPCSA-N
MW441.58 g/mol
LogP5.35
Rot. Bonds3

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate (PubChem CID 175766559) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate
PubChem CID175766559
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate
SMILESCC1(C)Cc2cc(-c3cncc4ccccc34)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C28H31N3O2/c1-28(2)14-21-13-19(24-16-29-15-20-5-3-4-6-22(20)24)7-8-23(21)26(28)30-27(32)33-25-17-31-11-9-18(25)10-12-31/h3-8,13,15-16,18,25-26H,9-12,14,17H2,1-2H3,(H,30,32)/t25-,26?/m0/s1
InChIKeyWWUOALATOUDLHO-PMCHYTPCSA-N
XLogP5.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766906
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766973
[(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-(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-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739846
[(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-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739568
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739653
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 166127356
[(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-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate (CID 175766559) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-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-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate is CC1(C)Cc2cc(-c3cncc4ccccc34)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate?
The InChIKey is WWUOALATOUDLHO-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-28(2)14-21-13-19(24-16-29-15-20-5-3-4-6-22(20)24)7-8-23(21)26(28)30-27(32)33-25-17-31-11-9-18(25)10-12-31/h3-8,13,15-16,18,25-26H,9-12,14,17H2,1-2H3,(H,30,32)/t25-,26?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate has a molecular weight of 441.58 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate is sourced from PubChem (CID 175766559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).