CID 174000894

C28H30ClN6O3Si — CID 174000894

IUPAC—
SMILESN#Cc1ccc(NC[Si]2CCO2)c(NC(=O)CN2CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC2)c1
InChIInChI=1S/C28H30ClN6O3Si/c29-22-4-1-20(2-5-22)16-26-31-10-7-28(34-26)38-23-8-11-35(12-9-23)18-27(36)33-25-15-21(17-30)3-6-24(25)32-19-39-14-13-37-39/h1-7,10,15,23,32H,8-9,11-14,16,18-19H2,(H,33,36)
InChIKeyZEGXKTSBCLOZDZ-UHFFFAOYSA-N
MW562.13 g/mol
LogP4.05
Rot. Bonds10

About CID 174000894

CID 174000894 (PubChem CID 174000894) has the molecular formula C28H30ClN6O3Si and a molecular weight of 562.13 g/mol.

Molecular Properties

Compound NameCID 174000894
PubChem CID174000894
Molecular FormulaC28H30ClN6O3Si
Molecular Weight562.13 g/mol
Exact Mass561.18
IUPAC Name—
SMILESN#Cc1ccc(NC[Si]2CCO2)c(NC(=O)CN2CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC2)c1
InChIInChI=1S/C28H30ClN6O3Si/c29-22-4-1-20(2-5-22)16-26-31-10-7-28(34-26)38-23-8-11-35(12-9-23)18-27(36)33-25-15-21(17-30)3-6-24(25)32-19-39-14-13-37-39/h1-7,10,15,23,32H,8-9,11-14,16,18-19H2,(H,33,36)
InChIKeyZEGXKTSBCLOZDZ-UHFFFAOYSA-N
XLogP4.05
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.13
LogP ≤ 54.05
H-Bond Donors ≤ 52
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 174000894?
The IUPAC name of CID 174000894 (CID 174000894) is not available.
What is the SMILES notation for CID 174000894?
The canonical SMILES for CID 174000894 is N#Cc1ccc(NC[Si]2CCO2)c(NC(=O)CN2CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC2)c1.
What is the InChIKey of CID 174000894?
The InChIKey is ZEGXKTSBCLOZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN6O3Si/c29-22-4-1-20(2-5-22)16-26-31-10-7-28(34-26)38-23-8-11-35(12-9-23)18-27(36)33-25-15-21(17-30)3-6-24(25)32-19-39-14-13-37-39/h1-7,10,15,23,32H,8-9,11-14,16,18-19H2,(H,33,36).
What are the key properties of CID 174000894?
CID 174000894 has a molecular weight of 562.13 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174000894 is sourced from PubChem (CID 174000894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).