CID 69471321

C22H20N5O3Si — CID 69471321

IUPAC—
SMILESCOc1cc2ncnc(N3CC([Si])C(Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIInChI=1S/C22H20N5O3Si/c1-28-17-7-13-16(8-18(17)29-2)24-12-25-22(13)27-10-19(20(31)11-27)30-21-9-23-14-5-3-4-6-15(14)26-21/h3-9,12,19-20H,10-11H2,1-2H3
InChIKeyGSSXDBFVXSSSST-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.81
Rot. Bonds5

About CID 69471321

CID 69471321 (PubChem CID 69471321) has the molecular formula C22H20N5O3Si and a molecular weight of 430.52 g/mol.

Molecular Properties

Compound NameCID 69471321
PubChem CID69471321
Molecular FormulaC22H20N5O3Si
Molecular Weight430.52 g/mol
Exact Mass430.13
IUPAC Name—
SMILESCOc1cc2ncnc(N3CC([Si])C(Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIInChI=1S/C22H20N5O3Si/c1-28-17-7-13-16(8-18(17)29-2)24-12-25-22(13)27-10-19(20(31)11-27)30-21-9-23-14-5-3-4-6-15(14)26-21/h3-9,12,19-20H,10-11H2,1-2H3
InChIKeyGSSXDBFVXSSSST-UHFFFAOYSA-N
XLogP2.81
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 69471321?
The IUPAC name of CID 69471321 (CID 69471321) is not available.
What is the SMILES notation for CID 69471321?
The canonical SMILES for CID 69471321 is COc1cc2ncnc(N3CC([Si])C(Oc4cnc5ccccc5n4)C3)c2cc1OC.
What is the InChIKey of CID 69471321?
The InChIKey is GSSXDBFVXSSSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N5O3Si/c1-28-17-7-13-16(8-18(17)29-2)24-12-25-22(13)27-10-19(20(31)11-27)30-21-9-23-14-5-3-4-6-15(14)26-21/h3-9,12,19-20H,10-11H2,1-2H3.
What are the key properties of CID 69471321?
CID 69471321 has a molecular weight of 430.52 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69471321 is sourced from PubChem (CID 69471321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).