(1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane

C12H24N4 — CID 100987522

IUPAC(1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane
SMILESC[C@@H]1C[C@H]2N[C@H](C)C[C@H]3N[C@H](C)C[C@@H](N1)N32
InChIInChI=1S/C12H24N4/c1-7-4-10-14-9(3)6-12-15-8(2)5-11(13-7)16(10)12/h7-15H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,12+/m1/s1
InChIKeyMZEWYVRDJISVSS-UCFKJQRDSA-N
MW224.35 g/mol
LogP0.41
Rot. Bonds

About (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane

(1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane (PubChem CID 100987522) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane.

Molecular Properties

Compound Name(1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane
PubChem CID100987522
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC Name(1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane
SMILESC[C@@H]1C[C@H]2N[C@H](C)C[C@H]3N[C@H](C)C[C@@H](N1)N32
InChIInChI=1S/C12H24N4/c1-7-4-10-14-9(3)6-12-15-8(2)5-11(13-7)16(10)12/h7-15H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,12+/m1/s1
InChIKeyMZEWYVRDJISVSS-UCFKJQRDSA-N
XLogP0.41
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane?
The IUPAC name of (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane (CID 100987522) is (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane.
What is the SMILES notation for (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane?
The canonical SMILES for (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane is C[C@@H]1C[C@H]2N[C@H](C)C[C@H]3N[C@H](C)C[C@@H](N1)N32.
What is the InChIKey of (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane?
The InChIKey is MZEWYVRDJISVSS-UCFKJQRDSA-N. The full InChI is InChI=1S/C12H24N4/c1-7-4-10-14-9(3)6-12-15-8(2)5-11(13-7)16(10)12/h7-15H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,12+/m1/s1.
What are the key properties of (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane?
(1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane has a molecular weight of 224.35 g/mol, XLogP of 0.41, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,9S,11R)-3,7,11-trimethyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane is sourced from PubChem (CID 100987522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).