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

C29H38N2O3 — CID 175830573

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C29H38N2O3/c1-28(2,3)22-9-6-19(7-10-22)21-8-11-23-24(16-21)33-18-29(4,5)26(23)30-27(32)34-25-17-31-14-12-20(25)13-15-31/h6-11,16,20,25-26H,12-15,17-18H2,1-5H3,(H,30,32)/t25-,26?/m0/s1
InChIKeyQDPNPFALTWPNNU-PMCHYTPCSA-N
MW462.63 g/mol
LogP5.93
Rot. Bonds3

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 175830573) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
PubChem CID175830573
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C29H38N2O3/c1-28(2,3)22-9-6-19(7-10-22)21-8-11-23-24(16-21)33-18-29(4,5)26(23)30-27(32)34-25-17-31-14-12-20(25)13-15-31/h6-11,16,20,25-26H,12-15,17-18H2,1-5H3,(H,30,32)/t25-,26?/m0/s1
InChIKeyQDPNPFALTWPNNU-PMCHYTPCSA-N
XLogP5.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate
CID 175830411
[(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
[(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-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830440
[(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-(4-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830416
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740168
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(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) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is CC(C)(C)c1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is QDPNPFALTWPNNU-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-28(2,3)22-9-6-19(7-10-22)21-8-11-23-24(16-21)33-18-29(4,5)26(23)30-27(32)34-25-17-31-14-12-20(25)13-15-31/h6-11,16,20,25-26H,12-15,17-18H2,1-5H3,(H,30,32)/t25-,26?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 462.63 g/mol, XLogP of 5.93, 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-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 175830573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).