13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione

C12H22N4O3 — CID 155450064

IUPAC13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione
SMILESCC1CC(=O)NCCCCC(N)C(=O)NCC(=O)N1
InChIInChI=1S/C12H22N4O3/c1-8-6-10(17)14-5-3-2-4-9(13)12(19)15-7-11(18)16-8/h8-9H,2-7,13H2,1H3,(H,14,17)(H,15,19)(H,16,18)
InChIKeyOBPIOZHCXQNQJO-UHFFFAOYSA-N
MW270.33 g/mol
LogP-1.38
Rot. Bonds

About 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione

13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione (PubChem CID 155450064) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione.

Molecular Properties

Compound Name13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione
PubChem CID155450064
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione
SMILESCC1CC(=O)NCCCCC(N)C(=O)NCC(=O)N1
InChIInChI=1S/C12H22N4O3/c1-8-6-10(17)14-5-3-2-4-9(13)12(19)15-7-11(18)16-8/h8-9H,2-7,13H2,1H3,(H,14,17)(H,15,19)(H,16,18)
InChIKeyOBPIOZHCXQNQJO-UHFFFAOYSA-N
XLogP-1.38
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione?
The IUPAC name of 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione (CID 155450064) is 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione.
What is the SMILES notation for 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione?
The canonical SMILES for 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione is CC1CC(=O)NCCCCC(N)C(=O)NCC(=O)N1.
What is the InChIKey of 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione?
The InChIKey is OBPIOZHCXQNQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-8-6-10(17)14-5-3-2-4-9(13)12(19)15-7-11(18)16-8/h8-9H,2-7,13H2,1H3,(H,14,17)(H,15,19)(H,16,18).
What are the key properties of 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione?
13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione has a molecular weight of 270.33 g/mol, XLogP of -1.38, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione is sourced from PubChem (CID 155450064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).