CID 177227888

C25H27N3O2Si — CID 177227888

IUPAC—
SMILESC[Si][C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(CC3CNC3)cc2)cc1)CO
InChIInChI=1S/C25H27N3O2Si/c1-31-25(30)24-27-12-13-28(24)23(17-29)11-6-18-2-7-21(8-3-18)22-9-4-19(5-10-22)14-20-15-26-16-20/h2-5,7-10,12-13,20,23,25-26,29-30H,14-17H2,1H3/t23-,25-/m0/s1
InChIKeyZOEWSEFIYFWBQO-ZCYQVOJMSA-N
MW429.60 g/mol
LogP2.64
Rot. Bonds7

About CID 177227888

CID 177227888 (PubChem CID 177227888) has the molecular formula C25H27N3O2Si and a molecular weight of 429.60 g/mol.

Molecular Properties

Compound NameCID 177227888
PubChem CID177227888
Molecular FormulaC25H27N3O2Si
Molecular Weight429.60 g/mol
Exact Mass429.19
IUPAC Name—
SMILESC[Si][C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(CC3CNC3)cc2)cc1)CO
InChIInChI=1S/C25H27N3O2Si/c1-31-25(30)24-27-12-13-28(24)23(17-29)11-6-18-2-7-21(8-3-18)22-9-4-19(5-10-22)14-20-15-26-16-20/h2-5,7-10,12-13,20,23,25-26,29-30H,14-17H2,1H3/t23-,25-/m0/s1
InChIKeyZOEWSEFIYFWBQO-ZCYQVOJMSA-N
XLogP2.64
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177227888?
The IUPAC name of CID 177227888 (CID 177227888) is not available.
What is the SMILES notation for CID 177227888?
The canonical SMILES for CID 177227888 is C[Si][C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(CC3CNC3)cc2)cc1)CO.
What is the InChIKey of CID 177227888?
The InChIKey is ZOEWSEFIYFWBQO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H27N3O2Si/c1-31-25(30)24-27-12-13-28(24)23(17-29)11-6-18-2-7-21(8-3-18)22-9-4-19(5-10-22)14-20-15-26-16-20/h2-5,7-10,12-13,20,23,25-26,29-30H,14-17H2,1H3/t23-,25-/m0/s1.
What are the key properties of CID 177227888?
CID 177227888 has a molecular weight of 429.60 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177227888 is sourced from PubChem (CID 177227888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).