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

C19H28N2O2 — CID 44589193

IUPAC(1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@@H]2CCC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H28N2O2/c1-4-10-20-13-17-7-5-6-16(20)14-21(17)12-15-8-9-18(22-2)11-19(15)23-3/h4,8-9,11,16-17H,1,5-7,10,12-14H2,2-3H3/t16-,17-/m0/s1
InChIKeyGZWOTWBZSYRLOY-IRXDYDNUSA-N
MW316.44 g/mol
LogP2.93
Rot. Bonds6

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

(1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (PubChem CID 44589193) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
PubChem CID44589193
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@@H]2CCC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H28N2O2/c1-4-10-20-13-17-7-5-6-16(20)14-21(17)12-15-8-9-18(22-2)11-19(15)23-3/h4,8-9,11,16-17H,1,5-7,10,12-14H2,2-3H3/t16-,17-/m0/s1
InChIKeyGZWOTWBZSYRLOY-IRXDYDNUSA-N
XLogP2.93
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.93
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)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol
CID 44589150
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 831606
(1S,2S,5R)-2-methoxy-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
CID 44589110
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
N-cyclopentyloxy-1-(2,4-dimethoxyphenyl)methanamine
CID 83228718
2-(2,4-dimethoxyphenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110767883
1-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 75493797
2-[(2S)-1-(cyclohexylmethyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29258284
(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
CID 156519943
N-[(2,4-dimethoxyphenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 43082086

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (CID 44589193) is (1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is C=CCN1C[C@@H]2CCC[C@H]1CN2Cc1ccc(OC)cc1OC.
What is the InChIKey of (1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The InChIKey is GZWOTWBZSYRLOY-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-4-10-20-13-17-7-5-6-16(20)14-21(17)12-15-8-9-18(22-2)11-19(15)23-3/h4,8-9,11,16-17H,1,5-7,10,12-14H2,2-3H3/t16-,17-/m0/s1.
What are the key properties of (1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
(1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane has a molecular weight of 316.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 44589193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).