6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid

C20H32N8O12 — CID 100960085

IUPAC6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid
SMILESO=C1CN(C(=O)O)CCN(C(=O)O)CC(=O)NCCNC(=O)CN(C(=O)O)CCN(C(=O)O)CC(=O)NCCN1
InChIInChI=1S/C20H32N8O12/c29-13-9-25(17(33)34)5-6-27(19(37)38)11-15(31)23-3-4-24-16(32)12-28(20(39)40)8-7-26(18(35)36)10-14(30)22-2-1-21-13/h1-12H2,(H,21,29)(H,22,30)(H,23,31)(H,24,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyQLHRXTUGQGNIKY-UHFFFAOYSA-N
MW576.52 g/mol
LogP-3.62
Rot. Bonds

About 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid

6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid (PubChem CID 100960085) has the molecular formula C20H32N8O12 and a molecular weight of 576.52 g/mol. Its IUPAC name is 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid.

Molecular Properties

Compound Name6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid
PubChem CID100960085
Molecular FormulaC20H32N8O12
Molecular Weight576.52 g/mol
Exact Mass576.21
IUPAC Name6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid
SMILESO=C1CN(C(=O)O)CCN(C(=O)O)CC(=O)NCCNC(=O)CN(C(=O)O)CCN(C(=O)O)CC(=O)NCCN1
InChIInChI=1S/C20H32N8O12/c29-13-9-25(17(33)34)5-6-27(19(37)38)11-15(31)23-3-4-24-16(32)12-28(20(39)40)8-7-26(18(35)36)10-14(30)22-2-1-21-13/h1-12H2,(H,21,29)(H,22,30)(H,23,31)(H,24,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyQLHRXTUGQGNIKY-UHFFFAOYSA-N
XLogP-3.62
TPSA278.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 5-3.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetylpiperazin-2-one
CID 12744517
4-prop-2-enoylpiperazin-2-one
CID 43616246
chloromethyl 3-oxopiperazine-1-carboxylate
CID 164660429
N-methyl-3-oxopiperazine-1-carboxamide
CID 53017571
4-(2,2,2-trifluoroacetyl)piperazin-2-one
CID 62733743
ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
6-oxo-6-(3-oxopiperazin-1-yl)hexanoic acid
CID 43447158
2-[methyl-(3-oxopiperazine-1-carbonyl)amino]acetic acid
CID 43135726
1-(4-acetylpiperazin-1-yl)-2,2-dimethylpropan-1-one;4-(2,2-dimethylpropanoyl)piperazin-2-one
CID 160882025
4-(2-tert-butylsulfanylacetyl)piperazin-2-one
CID 35795928
N-ethyl-3-oxopiperazine-1-carboxamide
CID 53017572
4-but-2-enoylpiperazin-2-one
CID 76872122

Frequently Asked Questions

What is the IUPAC name of 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid?
The IUPAC name of 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid (CID 100960085) is 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid.
What is the SMILES notation for 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid?
The canonical SMILES for 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid is O=C1CN(C(=O)O)CCN(C(=O)O)CC(=O)NCCNC(=O)CN(C(=O)O)CCN(C(=O)O)CC(=O)NCCN1.
What is the InChIKey of 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid?
The InChIKey is QLHRXTUGQGNIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O12/c29-13-9-25(17(33)34)5-6-27(19(37)38)11-15(31)23-3-4-24-16(32)12-28(20(39)40)8-7-26(18(35)36)10-14(30)22-2-1-21-13/h1-12H2,(H,21,29)(H,22,30)(H,23,31)(H,24,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid?
6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid has a molecular weight of 576.52 g/mol, XLogP of -3.62, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid is sourced from PubChem (CID 100960085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).