(1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene

C15H18N2O2 — CID 10539146

IUPAC(1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene
SMILESCc1cc(C)c(C2=NO[C@H]3[C@@H]2[C@H]2C[C@@H]3ON2)c(C)c1
InChIInChI=1S/C15H18N2O2/c1-7-4-8(2)12(9(3)5-7)14-13-10-6-11(18-16-10)15(13)19-17-14/h4-5,10-11,13,15-16H,6H2,1-3H3/t10-,11+,13-,15-/m1/s1
InChIKeyPBVDXMPQUWTKGI-NDPMZMCLSA-N
MW258.32 g/mol
LogP2.01
Rot. Bonds1

About (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene

(1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 10539146) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID10539146
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene
SMILESCc1cc(C)c(C2=NO[C@H]3[C@@H]2[C@H]2C[C@@H]3ON2)c(C)c1
InChIInChI=1S/C15H18N2O2/c1-7-4-8(2)12(9(3)5-7)14-13-10-6-11(18-16-10)15(13)19-17-14/h4-5,10-11,13,15-16H,6H2,1-3H3/t10-,11+,13-,15-/m1/s1
InChIKeyPBVDXMPQUWTKGI-NDPMZMCLSA-N
XLogP2.01
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene (CID 10539146) is (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene is Cc1cc(C)c(C2=NO[C@H]3[C@@H]2[C@H]2C[C@@H]3ON2)c(C)c1.
What is the InChIKey of (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is PBVDXMPQUWTKGI-NDPMZMCLSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-7-4-8(2)12(9(3)5-7)14-13-10-6-11(18-16-10)15(13)19-17-14/h4-5,10-11,13,15-16H,6H2,1-3H3/t10-,11+,13-,15-/m1/s1.
What are the key properties of (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene?
(1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 258.32 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 10539146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).