CID 90056496

C21H20N4O2 — CID 90056496

IUPAC—
SMILESCn1cc2cc(-c3ccc4c(c3)C3(COC(N)=N3)C3(CC3)CO4)ccc2n1
InChIInChI=1S/C21H20N4O2/c1-25-10-15-8-13(2-4-17(15)24-25)14-3-5-18-16(9-14)21(12-27-19(22)23-21)20(6-7-20)11-26-18/h2-5,8-10H,6-7,11-12H2,1H3,(H2,22,23)
InChIKeyLYIYOHNNHUSMFQ-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.95
Rot. Bonds1

About CID 90056496

CID 90056496 (PubChem CID 90056496) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol.

Molecular Properties

Compound NameCID 90056496
PubChem CID90056496
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name—
SMILESCn1cc2cc(-c3ccc4c(c3)C3(COC(N)=N3)C3(CC3)CO4)ccc2n1
InChIInChI=1S/C21H20N4O2/c1-25-10-15-8-13(2-4-17(15)24-25)14-3-5-18-16(9-14)21(12-27-19(22)23-21)20(6-7-20)11-26-18/h2-5,8-10H,6-7,11-12H2,1H3,(H2,22,23)
InChIKeyLYIYOHNNHUSMFQ-UHFFFAOYSA-N
XLogP2.95
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze CID 90056496 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 90056496?
The IUPAC name of CID 90056496 (CID 90056496) is not available.
What is the SMILES notation for CID 90056496?
The canonical SMILES for CID 90056496 is Cn1cc2cc(-c3ccc4c(c3)C3(COC(N)=N3)C3(CC3)CO4)ccc2n1.
What is the InChIKey of CID 90056496?
The InChIKey is LYIYOHNNHUSMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-25-10-15-8-13(2-4-17(15)24-25)14-3-5-18-16(9-14)21(12-27-19(22)23-21)20(6-7-20)11-26-18/h2-5,8-10H,6-7,11-12H2,1H3,(H2,22,23).
What are the key properties of CID 90056496?
CID 90056496 has a molecular weight of 360.42 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056496 is sourced from PubChem (CID 90056496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).