(2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione

C13H24N4O2 — CID 90429235

IUPAC(2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione
SMILESC=C1NCCCN[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1C
InChIInChI=1S/C13H24N4O2/c1-8-9(2)16-13(19)11(4)17-12(18)10(3)15-7-5-6-14-8/h9-11,14-15H,1,5-7H2,2-4H3,(H,16,19)(H,17,18)/t9-,10-,11-/m0/s1
InChIKeyHBJAFOAHGBYDMI-DCAQKATOSA-N
MW268.36 g/mol
LogP-0.52
Rot. Bonds

About (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione

(2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione (PubChem CID 90429235) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione.

Molecular Properties

Compound Name(2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione
PubChem CID90429235
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name(2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione
SMILESC=C1NCCCN[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1C
InChIInChI=1S/C13H24N4O2/c1-8-9(2)16-13(19)11(4)17-12(18)10(3)15-7-5-6-14-8/h9-11,14-15H,1,5-7H2,2-4H3,(H,16,19)(H,17,18)/t9-,10-,11-/m0/s1
InChIKeyHBJAFOAHGBYDMI-DCAQKATOSA-N
XLogP-0.52
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione?
The IUPAC name of (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione (CID 90429235) is (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione.
What is the SMILES notation for (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione?
The canonical SMILES for (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione is C=C1NCCCN[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1C.
What is the InChIKey of (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione?
The InChIKey is HBJAFOAHGBYDMI-DCAQKATOSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-8-9(2)16-13(19)11(4)17-12(18)10(3)15-7-5-6-14-8/h9-11,14-15H,1,5-7H2,2-4H3,(H,16,19)(H,17,18)/t9-,10-,11-/m0/s1.
What are the key properties of (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione?
(2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione has a molecular weight of 268.36 g/mol, XLogP of -0.52, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione is sourced from PubChem (CID 90429235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).