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

C18H26N2O — CID 44593719

IUPAC(1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@H]2CCC[C@@H]1CN2Cc1ccc(OC)cc1
InChIInChI=1S/C18H26N2O/c1-3-11-19-13-17-6-4-5-16(19)14-20(17)12-15-7-9-18(21-2)10-8-15/h3,7-10,16-17H,1,4-6,11-14H2,2H3/t16-,17-/m1/s1
InChIKeyQGVOZEZDHDGVCY-IAGOWNOFSA-N
MW286.42 g/mol
LogP2.92
Rot. Bonds5

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

(1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (PubChem CID 44593719) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
PubChem CID44593719
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@H]2CCC[C@@H]1CN2Cc1ccc(OC)cc1
InChIInChI=1S/C18H26N2O/c1-3-11-19-13-17-6-4-5-16(19)14-20(17)12-15-7-9-18(21-2)10-8-15/h3,7-10,16-17H,1,4-6,11-14H2,2H3/t16-,17-/m1/s1
InChIKeyQGVOZEZDHDGVCY-IAGOWNOFSA-N
XLogP2.92
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (CID 44593719) is (1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is C=CCN1C[C@H]2CCC[C@@H]1CN2Cc1ccc(OC)cc1.
What is the InChIKey of (1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The InChIKey is QGVOZEZDHDGVCY-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H26N2O/c1-3-11-19-13-17-6-4-5-16(19)14-20(17)12-15-7-9-18(21-2)10-8-15/h3,7-10,16-17H,1,4-6,11-14H2,2H3/t16-,17-/m1/s1.
What are the key properties of (1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
(1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane has a molecular weight of 286.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 44593719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).