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

C27H34N2O5 — CID 175830440

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCOc1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1OC
InChIInChI=1S/C27H34N2O5/c1-27(2)16-33-22-13-18(19-6-8-21(31-3)23(14-19)32-4)5-7-20(22)25(27)28-26(30)34-24-15-29-11-9-17(24)10-12-29/h5-8,13-14,17,24-25H,9-12,15-16H2,1-4H3,(H,28,30)/t24-,25?/m0/s1
InChIKeyGGJMNLQFZZMKCL-SKCDSABHSA-N
MW466.58 g/mol
LogP4.65
Rot. Bonds5

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 175830440) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
PubChem CID175830440
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCOc1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1OC
InChIInChI=1S/C27H34N2O5/c1-27(2)16-33-22-13-18(19-6-8-21(31-3)23(14-19)32-4)5-7-20(22)25(27)28-26(30)34-24-15-29-11-9-17(24)10-12-29/h5-8,13-14,17,24-25H,9-12,15-16H2,1-4H3,(H,28,30)/t24-,25?/m0/s1
InChIKeyGGJMNLQFZZMKCL-SKCDSABHSA-N
XLogP4.65
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740379
[(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
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
CID 175830636
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830586
[(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-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830500
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740418
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830416

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(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) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is COc1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1OC.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is GGJMNLQFZZMKCL-SKCDSABHSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-27(2)16-33-22-13-18(19-6-8-21(31-3)23(14-19)32-4)5-7-20(22)25(27)28-26(30)34-24-15-29-11-9-17(24)10-12-29/h5-8,13-14,17,24-25H,9-12,15-16H2,1-4H3,(H,28,30)/t24-,25?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 466.58 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 175830440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).