bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate

C28H30N8O3 — CID 67791407

IUPACbis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate
SMILESCc1nc2ccc(Cn3ccnc3)cc2n(C)c1=O.Cc1nc2ccc(Cn3ccnc3)cc2n(C)c1=O.O
InChIInChI=1S/2C14H14N4O.H2O/c2*1-10-14(19)17(2)13-7-11(3-4-12(13)16-10)8-18-6-5-15-9-18;/h2*3-7,9H,8H2,1-2H3;1H2
InChIKeyICEJNZLLGGLEIU-UHFFFAOYSA-N
MW526.60 g/mol
LogP2.15
Rot. Bonds4

About bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate

bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate (PubChem CID 67791407) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate.

Molecular Properties

Compound Namebis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate
PubChem CID67791407
Molecular FormulaC28H30N8O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Namebis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate
SMILESCc1nc2ccc(Cn3ccnc3)cc2n(C)c1=O.Cc1nc2ccc(Cn3ccnc3)cc2n(C)c1=O.O
InChIInChI=1S/2C14H14N4O.H2O/c2*1-10-14(19)17(2)13-7-11(3-4-12(13)16-10)8-18-6-5-15-9-18;/h2*3-7,9H,8H2,1-2H3;1H2
InChIKeyICEJNZLLGGLEIU-UHFFFAOYSA-N
XLogP2.15
TPSA136.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate?
The IUPAC name of bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate (CID 67791407) is bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate.
What is the SMILES notation for bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate?
The canonical SMILES for bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate is Cc1nc2ccc(Cn3ccnc3)cc2n(C)c1=O.Cc1nc2ccc(Cn3ccnc3)cc2n(C)c1=O.O.
What is the InChIKey of bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate?
The InChIKey is ICEJNZLLGGLEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14N4O.H2O/c2*1-10-14(19)17(2)13-7-11(3-4-12(13)16-10)8-18-6-5-15-9-18;/h2*3-7,9H,8H2,1-2H3;1H2.
What are the key properties of bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate?
bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate has a molecular weight of 526.60 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-(imidazol-1-ylmethyl)-1,3-dimethylquinoxalin-2-one);hydrate is sourced from PubChem (CID 67791407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).