11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium

C11H17N4O4Y- — CID 59917667

IUPAC11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium
SMILESNC1CC(=O)NCC(=O)NCCC([C-]=O)NCC1=O.[Y]
InChIInChI=1S/C11H17N4O4.Y/c12-8-3-10(18)15-5-11(19)13-2-1-7(6-16)14-4-9(8)17;/h7-8,14H,1-5,12H2,(H,13,19)(H,15,18);/q-1;
InChIKeyNNRVCMOPHYPEMZ-UHFFFAOYSA-N
MW358.19 g/mol
LogP-3.03
Rot. Bonds1

About 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium

11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium (PubChem CID 59917667) has the molecular formula C11H17N4O4Y- and a molecular weight of 358.19 g/mol. Its IUPAC name is 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium.

Molecular Properties

Compound Name11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium
PubChem CID59917667
Molecular FormulaC11H17N4O4Y-
Molecular Weight358.19 g/mol
Exact Mass358.03
IUPAC Name11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium
SMILESNC1CC(=O)NCC(=O)NCCC([C-]=O)NCC1=O.[Y]
InChIInChI=1S/C11H17N4O4.Y/c12-8-3-10(18)15-5-11(19)13-2-1-7(6-16)14-4-9(8)17;/h7-8,14H,1-5,12H2,(H,13,19)(H,15,18);/q-1;
InChIKeyNNRVCMOPHYPEMZ-UHFFFAOYSA-N
XLogP-3.03
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 5-3.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium
CID 59917672
11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium
CID 59917702
11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid
CID 59917668
7-amino-2-(2-hydroxyacetyl)-1,4-diazonane-5,8-dione
CID 59148307
11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid
CID 59917688
8-amino-1,4-diazonane-2,5-dione
CID 20847830
5-aminoazepan-2-one;ethane
CID 142912069
1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 71356739
4-(2-oxopiperidin-4-yl)piperidin-2-one
CID 66803450
6-amino-1,4-diazepane-2,5-dione
CID 175997562
13-amino-5-methyl-1,4,8-triazacyclotetradecane-3,7,14-trione
CID 155450064
(4R)-4-aminoazepan-2-one
CID 18648126

Frequently Asked Questions

What is the IUPAC name of 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium?
The IUPAC name of 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium (CID 59917667) is 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium.
What is the SMILES notation for 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium?
The canonical SMILES for 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium is NC1CC(=O)NCC(=O)NCCC([C-]=O)NCC1=O.[Y].
What is the InChIKey of 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium?
The InChIKey is NNRVCMOPHYPEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4O4.Y/c12-8-3-10(18)15-5-11(19)13-2-1-7(6-16)14-4-9(8)17;/h7-8,14H,1-5,12H2,(H,13,19)(H,15,18);/q-1;.
What are the key properties of 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium?
11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium has a molecular weight of 358.19 g/mol, XLogP of -3.03, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium is sourced from PubChem (CID 59917667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).