(1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol

C22H28N2O2 — CID 23730717

IUPAC(1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol
SMILESCOc1ccc(CN2C[C@@H]3CC[C@@H](O)[C@H]2CN3Cc2ccccc2)cc1
InChIInChI=1S/C22H28N2O2/c1-26-20-10-7-18(8-11-20)14-24-15-19-9-12-22(25)21(24)16-23(19)13-17-5-3-2-4-6-17/h2-8,10-11,19,21-22,25H,9,12-16H2,1H3/t19-,21+,22+/m0/s1
InChIKeyUKLXQJXIZVDGOI-KSEOMHKRSA-N
MW352.48 g/mol
LogP2.90
Rot. Bonds5

About (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol

(1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol (PubChem CID 23730717) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol.

Molecular Properties

Compound Name(1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol
PubChem CID23730717
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol
SMILESCOc1ccc(CN2C[C@@H]3CC[C@@H](O)[C@H]2CN3Cc2ccccc2)cc1
InChIInChI=1S/C22H28N2O2/c1-26-20-10-7-18(8-11-20)14-24-15-19-9-12-22(25)21(24)16-23(19)13-17-5-3-2-4-6-17/h2-8,10-11,19,21-22,25H,9,12-16H2,1H3/t19-,21+,22+/m0/s1
InChIKeyUKLXQJXIZVDGOI-KSEOMHKRSA-N
XLogP2.90
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol?
The IUPAC name of (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol (CID 23730717) is (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol.
What is the SMILES notation for (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol?
The canonical SMILES for (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol is COc1ccc(CN2C[C@@H]3CC[C@@H](O)[C@H]2CN3Cc2ccccc2)cc1.
What is the InChIKey of (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol?
The InChIKey is UKLXQJXIZVDGOI-KSEOMHKRSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-26-20-10-7-18(8-11-20)14-24-15-19-9-12-22(25)21(24)16-23(19)13-17-5-3-2-4-6-17/h2-8,10-11,19,21-22,25H,9,12-16H2,1H3/t19-,21+,22+/m0/s1.
What are the key properties of (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol?
(1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol has a molecular weight of 352.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol is sourced from PubChem (CID 23730717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).