[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol

C23H29NO3 — CID 146044423

IUPAC[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCOc1cc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc(OC)c1
InChIInChI=1S/C23H29NO3/c1-26-20-10-18(11-21(12-20)27-2)15-24-19-8-9-22(24)23(14-19,16-25)13-17-6-4-3-5-7-17/h3-7,10-12,19,22,25H,8-9,13-16H2,1-2H3/t19-,22+,23-/m0/s1
InChIKeyXNXARHCJJAJDNY-PMOQBDJRSA-N
MW367.49 g/mol
LogP3.66
Rot. Bonds7

About [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol

[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 146044423) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID146044423
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCOc1cc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc(OC)c1
InChIInChI=1S/C23H29NO3/c1-26-20-10-18(11-21(12-20)27-2)15-24-19-8-9-22(24)23(14-19,16-25)13-17-6-4-3-5-7-17/h3-7,10-12,19,22,25H,8-9,13-16H2,1-2H3/t19-,22+,23-/m0/s1
InChIKeyXNXARHCJJAJDNY-PMOQBDJRSA-N
XLogP3.66
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol (CID 146044423) is [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol is COc1cc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc(OC)c1.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is XNXARHCJJAJDNY-PMOQBDJRSA-N. The full InChI is InChI=1S/C23H29NO3/c1-26-20-10-18(11-21(12-20)27-2)15-24-19-8-9-22(24)23(14-19,16-25)13-17-6-4-3-5-7-17/h3-7,10-12,19,22,25H,8-9,13-16H2,1-2H3/t19-,22+,23-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 367.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 146044423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).