(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane

C28H31NO2 — CID 10835557

IUPAC(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H31NO2/c1-30-25-14-12-21(13-15-25)20-31-28-24-16-18-29(19-17-24)27(28)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-28H,16-20H2,1H3/t27-,28-/m1/s1
InChIKeyZMPIAJWCWPGMEU-VSGBNLITSA-N
MW413.56 g/mol
LogP5.51
Rot. Bonds7

About (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane

(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 10835557) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID10835557
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H31NO2/c1-30-25-14-12-21(13-15-25)20-31-28-24-16-18-29(19-17-24)27(28)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-28H,16-20H2,1H3/t27-,28-/m1/s1
InChIKeyZMPIAJWCWPGMEU-VSGBNLITSA-N
XLogP5.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67857623
2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797422
2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797456
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine
CID 67825543
2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid
CID 67695358
2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
CID 139704858
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
1-methoxy-4-[(2R)-2-phenylpropyl]benzene
CID 69111235
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 10835557) is (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane is COc1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is ZMPIAJWCWPGMEU-VSGBNLITSA-N. The full InChI is InChI=1S/C28H31NO2/c1-30-25-14-12-21(13-15-25)20-31-28-24-16-18-29(19-17-24)27(28)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-28H,16-20H2,1H3/t27-,28-/m1/s1.
What are the key properties of (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 413.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 10835557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).