[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate

C28H31N3O3 — CID 175830422

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
SMILESCC1(C)COc2cc(-c3cccc4ccncc34)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C28H31N3O3/c1-28(2)17-33-24-14-20(21-5-3-4-18-8-11-29-15-23(18)21)6-7-22(24)26(28)30-27(32)34-25-16-31-12-9-19(25)10-13-31/h3-8,11,14-15,19,25-26H,9-10,12-13,16-17H2,1-2H3,(H,30,32)/t25-,26?/m0/s1
InChIKeySXILLPCMGPTKRX-PMCHYTPCSA-N
MW457.57 g/mol
LogP5.18
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate (PubChem CID 175830422) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
PubChem CID175830422
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
SMILESCC1(C)COc2cc(-c3cccc4ccncc34)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C28H31N3O3/c1-28(2)17-33-24-14-20(21-5-3-4-18-8-11-29-15-23(18)21)6-7-22(24)26(28)30-27(32)34-25-16-31-12-9-19(25)10-13-31/h3-8,11,14-15,19,25-26H,9-10,12-13,16-17H2,1-2H3,(H,30,32)/t25-,26?/m0/s1
InChIKeySXILLPCMGPTKRX-PMCHYTPCSA-N
XLogP5.18
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3,3-dimethyl-7-naphthalen-1-yl-2,4-dihydrochromen-4-yl)carbamate
CID 156740433
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830610
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
CID 175830636
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740135
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830473
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(4-propan-2-ylphenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830461
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830573
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830389
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830552
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(6-methoxy-5-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830575
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830440
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740175

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate (CID 175830422) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate is CC1(C)COc2cc(-c3cccc4ccncc34)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate?
The InChIKey is SXILLPCMGPTKRX-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-28(2)17-33-24-14-20(21-5-3-4-18-8-11-29-15-23(18)21)6-7-22(24)26(28)30-27(32)34-25-16-31-12-9-19(25)10-13-31/h3-8,11,14-15,19,25-26H,9-10,12-13,16-17H2,1-2H3,(H,30,32)/t25-,26?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate has a molecular weight of 457.57 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-isoquinolin-8-yl-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate is sourced from PubChem (CID 175830422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).