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

C19H28N2O2 — CID 44589110

IUPAC(1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIInChI=1S/C19H28N2O2/c1-4-11-20-14-18-19(23-3)10-7-16(20)13-21(18)12-15-5-8-17(22-2)9-6-15/h4-6,8-9,16,18-19H,1,7,10-14H2,2-3H3/t16-,18+,19+/m1/s1
InChIKeyOVOUDWSXPLANNM-NEWSRXKRSA-N
MW316.45 g/mol
LogP2.54
Rot. Bonds6

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

(1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (PubChem CID 44589110) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
PubChem CID44589110
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name(1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIInChI=1S/C19H28N2O2/c1-4-11-20-14-18-19(23-3)10-7-16(20)13-21(18)12-15-5-8-17(22-2)9-6-15/h4-6,8-9,16,18-19H,1,7,10-14H2,2-3H3/t16-,18+,19+/m1/s1
InChIKeyOVOUDWSXPLANNM-NEWSRXKRSA-N
XLogP2.54
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5R)-6-benzyl-2-methoxy-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane
CID 23730953
(1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
CID 44593719
(1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol
CID 44589150
(3aS,7aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460755
(3aR,6aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124798377
(1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
CID 44589193
(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72882613
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
(3aS,6aR)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155828691
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (CID 44589110) is (1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is C=CCN1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1.
What is the InChIKey of (1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The InChIKey is OVOUDWSXPLANNM-NEWSRXKRSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-4-11-20-14-18-19(23-3)10-7-16(20)13-21(18)12-15-5-8-17(22-2)9-6-15/h4-6,8-9,16,18-19H,1,7,10-14H2,2-3H3/t16-,18+,19+/m1/s1.
What are the key properties of (1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
(1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane has a molecular weight of 316.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 44589110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).