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

C14H26N4O2 — CID 90429238

IUPAC(2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione
SMILESC=C1NCCCN(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1C
InChIInChI=1S/C14H26N4O2/c1-9-10(2)16-13(19)11(3)17-14(20)12(4)18(5)8-6-7-15-9/h10-12,15H,1,6-8H2,2-5H3,(H,16,19)(H,17,20)/t10-,11-,12-/m0/s1
InChIKeyIGDLNENKYSHRMW-SRVKXCTJSA-N
MW282.39 g/mol
LogP-0.18
Rot. Bonds

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

(2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione (PubChem CID 90429238) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is (2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione.

Molecular Properties

Compound Name(2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione
PubChem CID90429238
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name(2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione
SMILESC=C1NCCCN(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1C
InChIInChI=1S/C14H26N4O2/c1-9-10(2)16-13(19)11(3)17-14(20)12(4)18(5)8-6-7-15-9/h10-12,15H,1,6-8H2,2-5H3,(H,16,19)(H,17,20)/t10-,11-,12-/m0/s1
InChIKeyIGDLNENKYSHRMW-SRVKXCTJSA-N
XLogP-0.18
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione?
The IUPAC name of (2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione (CID 90429238) is (2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione.
What is the SMILES notation for (2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione?
The canonical SMILES for (2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione is C=C1NCCCN(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1C.
What is the InChIKey of (2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione?
The InChIKey is IGDLNENKYSHRMW-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-9-10(2)16-13(19)11(3)17-14(20)12(4)18(5)8-6-7-15-9/h10-12,15H,1,6-8H2,2-5H3,(H,16,19)(H,17,20)/t10-,11-,12-/m0/s1.
What are the key properties of (2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione?
(2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione has a molecular weight of 282.39 g/mol, XLogP of -0.18, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione is sourced from PubChem (CID 90429238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).