(3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C17H27N3O2 — CID 126460909

IUPAC(3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@H]2CN(CC3CCCCC3)CCN2C(=O)[C@H]2CCCN12
InChIInChI=1S/C17H27N3O2/c21-16-14-7-4-8-19(14)17(22)15-12-18(9-10-20(15)16)11-13-5-2-1-3-6-13/h13-15H,1-12H2/t14-,15-/m1/s1
InChIKeyYRPOFVJCLIPLFU-HUUCEWRRSA-N
MW305.42 g/mol
LogP1.08
Rot. Bonds2

About (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 126460909) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID126460909
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@H]2CN(CC3CCCCC3)CCN2C(=O)[C@H]2CCCN12
InChIInChI=1S/C17H27N3O2/c21-16-14-7-4-8-19(14)17(22)15-12-18(9-10-20(15)16)11-13-5-2-1-3-6-13/h13-15H,1-12H2/t14-,15-/m1/s1
InChIKeyYRPOFVJCLIPLFU-HUUCEWRRSA-N
XLogP1.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 126460909) is (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is O=C1[C@H]2CN(CC3CCCCC3)CCN2C(=O)[C@H]2CCCN12.
What is the InChIKey of (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is YRPOFVJCLIPLFU-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H27N3O2/c21-16-14-7-4-8-19(14)17(22)15-12-18(9-10-20(15)16)11-13-5-2-1-3-6-13/h13-15H,1-12H2/t14-,15-/m1/s1.
What are the key properties of (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 305.42 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 126460909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).