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

C25H32N2O3 — CID 44573570

IUPAC(1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@@H]2[C@H](Oc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIInChI=1S/C25H32N2O3/c1-4-14-26-18-23-24(30-21-8-6-5-7-9-21)13-11-20(26)17-27(23)16-19-10-12-22(28-2)15-25(19)29-3/h4-10,12,15,20,23-24H,1,11,13-14,16-18H2,2-3H3/t20-,23+,24+/m0/s1
InChIKeyOFZJESTZGFUIDV-TUACAJSNSA-N
MW408.54 g/mol
LogP3.99
Rot. Bonds8

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

(1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (PubChem CID 44573570) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
PubChem CID44573570
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@@H]2[C@H](Oc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIInChI=1S/C25H32N2O3/c1-4-14-26-18-23-24(30-21-8-6-5-7-9-21)13-11-20(26)17-27(23)16-19-10-12-22(28-2)15-25(19)29-3/h4-10,12,15,20,23-24H,1,11,13-14,16-18H2,2-3H3/t20-,23+,24+/m0/s1
InChIKeyOFZJESTZGFUIDV-TUACAJSNSA-N
XLogP3.99
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (CID 44573570) is (1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is C=CCN1C[C@@H]2[C@H](Oc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC.
What is the InChIKey of (1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The InChIKey is OFZJESTZGFUIDV-TUACAJSNSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-4-14-26-18-23-24(30-21-8-6-5-7-9-21)13-11-20(26)17-27(23)16-19-10-12-22(28-2)15-25(19)29-3/h4-10,12,15,20,23-24H,1,11,13-14,16-18H2,2-3H3/t20-,23+,24+/m0/s1.
What are the key properties of (1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
(1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane has a molecular weight of 408.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-8-[(2,4-dimethoxyphenyl)methyl]-2-phenoxy-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 44573570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).