US8975415, RP52a

C21H19N3O2 — CID 90016739

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(CC2)CO3)c1
InChIInChI=1S/C21H19N3O2/c1-2-3-14-8-16(11-23-10-14)15-4-5-18-17(9-15)21(13-26-19(22)24-21)20(6-7-20)12-25-18/h4-5,8-11H,6-7,12-13H2,1H3,(H2,22,24)
InChIKeyZKVKPYPCNDJJIH-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.83
Rot. Bonds1

About US8975415, RP52a

US8975415, RP52a (PubChem CID 90016739) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol.

Molecular Properties

Compound NameUS8975415, RP52a
PubChem CID90016739
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(CC2)CO3)c1
InChIInChI=1S/C21H19N3O2/c1-2-3-14-8-16(11-23-10-14)15-4-5-18-17(9-15)21(13-26-19(22)24-21)20(6-7-20)12-25-18/h4-5,8-11H,6-7,12-13H2,1H3,(H2,22,24)
InChIKeyZKVKPYPCNDJJIH-UHFFFAOYSA-N
XLogP2.83
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of US8975415, RP52a?
The IUPAC name of US8975415, RP52a (CID 90016739) is not available.
What is the SMILES notation for US8975415, RP52a?
The canonical SMILES for US8975415, RP52a is CC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(CC2)CO3)c1.
What is the InChIKey of US8975415, RP52a?
The InChIKey is ZKVKPYPCNDJJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-3-14-8-16(11-23-10-14)15-4-5-18-17(9-15)21(13-26-19(22)24-21)20(6-7-20)12-25-18/h4-5,8-11H,6-7,12-13H2,1H3,(H2,22,24).
What are the key properties of US8975415, RP52a?
US8975415, RP52a has a molecular weight of 345.40 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US8975415, RP52a is sourced from PubChem (CID 90016739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).