(1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene

C11H13NO — CID 98554020

IUPAC(1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene
SMILESCOC1=N[C@@H]2C=C[C@@H]3[C@@H](C=C2C)[C@@H]13
InChIInChI=1S/C11H13NO/c1-6-5-8-7-3-4-9(6)12-11(13-2)10(7)8/h3-5,7-10H,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyRLBRQSCOWGBZEE-KYXWUPHJSA-N
MW175.23 g/mol
LogP1.79
Rot. Bonds

About (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene

(1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene (PubChem CID 98554020) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene.

Molecular Properties

Compound Name(1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene
PubChem CID98554020
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene
SMILESCOC1=N[C@@H]2C=C[C@@H]3[C@@H](C=C2C)[C@@H]13
InChIInChI=1S/C11H13NO/c1-6-5-8-7-3-4-9(6)12-11(13-2)10(7)8/h3-5,7-10H,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyRLBRQSCOWGBZEE-KYXWUPHJSA-N
XLogP1.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
CID 98554044
(1S,6R)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
CID 98554045
10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90482094
(1S,2R,6R,7S,8R,11S)-10-methoxy-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124798273
3-(3-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)tricyclo[3.3.2.02,8]deca-3,6,9-triene
CID 162425242
(1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene
CID 98554435
3-methoxy-6-methyl-2-propan-2-yl-2,5-dihydropyrazine
CID 76801257
1-(3,4-dimethoxyphenyl)-3-methylpyrazol-4-amine
CID 84617686
(2R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-1,3,5-triazine-4,6-diamine
CID 732266
(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(2S,6R)-10-[dimethyl(3-trimethoxysilylpropyl)silyl]-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 101243648
(1R,8R,9S,12S)-10-methyltetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
CID 124910661

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene?
The IUPAC name of (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene (CID 98554020) is (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene.
What is the SMILES notation for (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene?
The canonical SMILES for (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene is COC1=N[C@@H]2C=C[C@@H]3[C@@H](C=C2C)[C@@H]13.
What is the InChIKey of (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene?
The InChIKey is RLBRQSCOWGBZEE-KYXWUPHJSA-N. The full InChI is InChI=1S/C11H13NO/c1-6-5-8-7-3-4-9(6)12-11(13-2)10(7)8/h3-5,7-10H,1-2H3/t7-,8-,9-,10+/m1/s1.
What are the key properties of (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene?
(1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene has a molecular weight of 175.23 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8S)-3-methoxy-6-methyl-4-azatricyclo[3.3.2.02,8]deca-3,6,9-triene is sourced from PubChem (CID 98554020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).