CID 177228115

C27H28N4O6PSSi — CID 177228115

IUPAC—
SMILESC[Si](O)c1nccn1[C@]1(COP(=O)(O)O)SC1C#Cc1ccc(-c2ccc(OC3CN(CCC#N)C3)cc2)cc1
InChIInChI=1S/C27H28N4O6PSSi/c1-40(35)26-29-14-16-31(26)27(19-36-38(32,33)34)25(39-27)12-5-20-3-6-21(7-4-20)22-8-10-23(11-9-22)37-24-17-30(18-24)15-2-13-28/h3-4,6-11,14,16,24-25,35H,2,15,17-19H2,1H3,(H2,32,33,34)/t25?,27-/m1/s1
InChIKeyIPGYVQIMCUKDMI-ZCJYOONXSA-N
MW595.67 g/mol
LogP2.28
Rot. Bonds10

About CID 177228115

CID 177228115 (PubChem CID 177228115) has the molecular formula C27H28N4O6PSSi and a molecular weight of 595.67 g/mol.

Molecular Properties

Compound NameCID 177228115
PubChem CID177228115
Molecular FormulaC27H28N4O6PSSi
Molecular Weight595.67 g/mol
Exact Mass595.12
IUPAC Name—
SMILESC[Si](O)c1nccn1[C@]1(COP(=O)(O)O)SC1C#Cc1ccc(-c2ccc(OC3CN(CCC#N)C3)cc2)cc1
InChIInChI=1S/C27H28N4O6PSSi/c1-40(35)26-29-14-16-31(26)27(19-36-38(32,33)34)25(39-27)12-5-20-3-6-21(7-4-20)22-8-10-23(11-9-22)37-24-17-30(18-24)15-2-13-28/h3-4,6-11,14,16,24-25,35H,2,15,17-19H2,1H3,(H2,32,33,34)/t25?,27-/m1/s1
InChIKeyIPGYVQIMCUKDMI-ZCJYOONXSA-N
XLogP2.28
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177228115?
The IUPAC name of CID 177228115 (CID 177228115) is not available.
What is the SMILES notation for CID 177228115?
The canonical SMILES for CID 177228115 is C[Si](O)c1nccn1[C@]1(COP(=O)(O)O)SC1C#Cc1ccc(-c2ccc(OC3CN(CCC#N)C3)cc2)cc1.
What is the InChIKey of CID 177228115?
The InChIKey is IPGYVQIMCUKDMI-ZCJYOONXSA-N. The full InChI is InChI=1S/C27H28N4O6PSSi/c1-40(35)26-29-14-16-31(26)27(19-36-38(32,33)34)25(39-27)12-5-20-3-6-21(7-4-20)22-8-10-23(11-9-22)37-24-17-30(18-24)15-2-13-28/h3-4,6-11,14,16,24-25,35H,2,15,17-19H2,1H3,(H2,32,33,34)/t25?,27-/m1/s1.
What are the key properties of CID 177228115?
CID 177228115 has a molecular weight of 595.67 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177228115 is sourced from PubChem (CID 177228115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).