(1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane

C25H32N2O2 — CID 44573741

IUPAC(1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@@H]2[C@H](OCc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIInChI=1S/C25H32N2O2/c1-3-15-26-18-24-25(29-19-21-7-5-4-6-8-21)14-11-22(26)17-27(24)16-20-9-12-23(28-2)13-10-20/h3-10,12-13,22,24-25H,1,11,14-19H2,2H3/t22-,24+,25+/m0/s1
InChIKeyIMNBWSFURFCFMF-ICDZXHCJSA-N
MW392.54 g/mol
LogP4.12
Rot. Bonds8

About (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane

(1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (PubChem CID 44573741) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
PubChem CID44573741
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name(1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@@H]2[C@H](OCc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIInChI=1S/C25H32N2O2/c1-3-15-26-18-24-25(29-19-21-7-5-4-6-8-21)14-11-22(26)17-27(24)16-20-9-12-23(28-2)13-10-20/h3-10,12-13,22,24-25H,1,11,14-19H2,2H3/t22-,24+,25+/m0/s1
InChIKeyIMNBWSFURFCFMF-ICDZXHCJSA-N
XLogP4.12
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (CID 44573741) is (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is C=CCN1C[C@@H]2[C@H](OCc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1.
What is the InChIKey of (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The InChIKey is IMNBWSFURFCFMF-ICDZXHCJSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-3-15-26-18-24-25(29-19-21-7-5-4-6-8-21)14-11-22(26)17-27(24)16-20-9-12-23(28-2)13-10-20/h3-10,12-13,22,24-25H,1,11,14-19H2,2H3/t22-,24+,25+/m0/s1.
What are the key properties of (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
(1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane has a molecular weight of 392.54 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-8-[(4-methoxyphenyl)methyl]-2-phenylmethoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 44573741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).