CID 162764239

C41H53N8O5SSi — CID 162764239

About CID 162764239

CID 162764239 (PubChem CID 162764239) has the molecular formula C41H53N8O5SSi and a molecular weight of 798.08 g/mol.

Molecular Properties

• Compound Name: CID 162764239
• PubChem CID: 162764239
• Molecular Formula: C41H53N8O5SSi
• Molecular Weight: 798.08 g/mol
• Exact Mass: 797.36
• IUPAC Name: —
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)CC(N([Si])C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C41H53N8O5SSi/c1-8-47-34-12-11-27-18-29(34)31(38(47)30-19-28(22-42-37(30)25(2)53-7)46-16-14-45(6)15-17-46)21-41(4,5)24-54-40(52)32-10-9-13-48(44-32)39(51)35(49(56)26(3)50)20-36-43-33(27)23-55-36/h11-12,18-19,22-23,25,32,35,44H,8-10,13-17,20-21,24H2,1-7H3/t25-,32-,35?/m0/s1
• InChIKey: XGCOUKDIVJFNTD-XRSYGPIDSA-N
• XLogP: 4.77
• TPSA: 125.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.08
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162764239?

The IUPAC name of CID 162764239 (CID 162764239) is not available.

What is the SMILES notation for CID 162764239?

The canonical SMILES for CID 162764239 is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)CC(N([Si])C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 162764239?

The InChIKey is XGCOUKDIVJFNTD-XRSYGPIDSA-N. The full InChI is InChI=1S/C41H53N8O5SSi/c1-8-47-34-12-11-27-18-29(34)31(38(47)30-19-28(22-42-37(30)25(2)53-7)46-16-14-45(6)15-17-46)21-41(4,5)24-54-40(52)32-10-9-13-48(44-32)39(51)35(49(56)26(3)50)20-36-43-33(27)23-55-36/h11-12,18-19,22-23,25,32,35,44H,8-10,13-17,20-21,24H2,1-7H3/t25-,32-,35?/m0/s1.

What are the key properties of CID 162764239?

CID 162764239 has a molecular weight of 798.08 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162764239 is sourced from PubChem (CID 162764239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).