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

C29H38N2O3 — CID 175830416

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCCCCc1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C29H38N2O3/c1-4-5-6-20-7-9-21(10-8-20)23-11-12-24-25(17-23)33-19-29(2,3)27(24)30-28(32)34-26-18-31-15-13-22(26)14-16-31/h7-12,17,22,26-27H,4-6,13-16,18-19H2,1-3H3,(H,30,32)/t26-,27?/m0/s1
InChIKeyHWLMWWWXEGWKGS-QBHOUYDASA-N
MW462.63 g/mol
LogP5.98
Rot. Bonds6

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 175830416) 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-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-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
PubChem CID175830416
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCCCCc1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C29H38N2O3/c1-4-5-6-20-7-9-21(10-8-20)23-11-12-24-25(17-23)33-19-29(2,3)27(24)30-28(32)34-26-18-31-15-13-22(26)14-16-31/h7-12,17,22,26-27H,4-6,13-16,18-19H2,1-3H3,(H,30,32)/t26-,27?/m0/s1
InChIKeyHWLMWWWXEGWKGS-QBHOUYDASA-N
XLogP5.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate
CID 175830411
[(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-(3,4-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-[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-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766877
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830410
[(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-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740213
[(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-(2-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830552

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-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-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 175830416) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-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-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-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is CCCCc1ccc(-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-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is HWLMWWWXEGWKGS-QBHOUYDASA-N. The full InChI is InChI=1S/C29H38N2O3/c1-4-5-6-20-7-9-21(10-8-20)23-11-12-24-25(17-23)33-19-29(2,3)27(24)30-28(32)34-26-18-31-15-13-22(26)14-16-31/h7-12,17,22,26-27H,4-6,13-16,18-19H2,1-3H3,(H,30,32)/t26-,27?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 462.63 g/mol, XLogP of 5.98, 6 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-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 175830416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).