1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone

C12H20N4O4 — CID 12581071

IUPAC1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone
SMILESO=C1CCC(=O)NCCNC(=O)CCC(=O)NCCN1
InChIInChI=1S/C12H20N4O4/c17-9-1-2-10(18)14-7-8-16-12(20)4-3-11(19)15-6-5-13-9/h1-8H2,(H,13,17)(H,14,18)(H,15,19)(H,16,20)
InChIKeyAGSBJMJNGZARMK-UHFFFAOYSA-N
MW284.32 g/mol
LogP-1.97
Rot. Bonds

About 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone

1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone (PubChem CID 12581071) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone.

Molecular Properties

Compound Name1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone
PubChem CID12581071
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone
SMILESO=C1CCC(=O)NCCNC(=O)CCC(=O)NCCN1
InChIInChI=1S/C12H20N4O4/c17-9-1-2-10(18)14-7-8-16-12(20)4-3-11(19)15-6-5-13-9/h1-8H2,(H,13,17)(H,14,18)(H,15,19)(H,16,20)
InChIKeyAGSBJMJNGZARMK-UHFFFAOYSA-N
XLogP-1.97
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone 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

1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone
CID 10481144
1,4,7,10-tetrazacyclotridecan-11-one
CID 12059274
1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone
CID 594066
1,4-diazepan-5-one;pyrrolidine
CID 159258504
arsane;pyrrolidin-2-one
CID 174413202
astatane;pyrrolidin-2-one
CID 174831438
pyrrolidin-2-one;hydrate
CID 19382566
CID 172816971
CID 172816971
ethene;pyrrolidin-2-one
CID 18949514
magnesium;pyrrolidin-2-one;dibromide
CID 67853208
azocan-2-one
CID 12657
azacyclotetracosan-2-one
CID 102100276

Frequently Asked Questions

What is the IUPAC name of 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone?
The IUPAC name of 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone (CID 12581071) is 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone.
What is the SMILES notation for 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone?
The canonical SMILES for 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone is O=C1CCC(=O)NCCNC(=O)CCC(=O)NCCN1.
What is the InChIKey of 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone?
The InChIKey is AGSBJMJNGZARMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c17-9-1-2-10(18)14-7-8-16-12(20)4-3-11(19)15-6-5-13-9/h1-8H2,(H,13,17)(H,14,18)(H,15,19)(H,16,20).
What are the key properties of 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone?
1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone has a molecular weight of 284.32 g/mol, XLogP of -1.97, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone is sourced from PubChem (CID 12581071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).