CID 10076536

C24H27Cl3N2O7 — CID 10076536

IUPAC—
SMILESCOC1OC(C)C2(CN(C(=O)OCC(Cl)(Cl)Cl)C3CC4(C(=O)Nc5ccccc54)C4CC2C3CO4)O1
InChIInChI=1S/C24H27Cl3N2O7/c1-12-23(36-21(32-2)35-12)10-29(20(31)34-11-24(25,26)27)17-8-22(18-7-15(23)13(17)9-33-18)14-5-3-4-6-16(14)28-19(22)30/h3-6,12-13,15,17-18,21H,7-11H2,1-2H3,(H,28,30)
InChIKeyZNESMIJYSIXJFD-UHFFFAOYSA-N
MW561.85 g/mol
LogP3.60
Rot. Bonds2

About CID 10076536

CID 10076536 (PubChem CID 10076536) has the molecular formula C24H27Cl3N2O7 and a molecular weight of 561.85 g/mol.

Molecular Properties

Compound NameCID 10076536
PubChem CID10076536
Molecular FormulaC24H27Cl3N2O7
Molecular Weight561.85 g/mol
Exact Mass560.09
IUPAC Name—
SMILESCOC1OC(C)C2(CN(C(=O)OCC(Cl)(Cl)Cl)C3CC4(C(=O)Nc5ccccc54)C4CC2C3CO4)O1
InChIInChI=1S/C24H27Cl3N2O7/c1-12-23(36-21(32-2)35-12)10-29(20(31)34-11-24(25,26)27)17-8-22(18-7-15(23)13(17)9-33-18)14-5-3-4-6-16(14)28-19(22)30/h3-6,12-13,15,17-18,21H,7-11H2,1-2H3,(H,28,30)
InChIKeyZNESMIJYSIXJFD-UHFFFAOYSA-N
XLogP3.60
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 10076536 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 10076536?
The IUPAC name of CID 10076536 (CID 10076536) is not available.
What is the SMILES notation for CID 10076536?
The canonical SMILES for CID 10076536 is COC1OC(C)C2(CN(C(=O)OCC(Cl)(Cl)Cl)C3CC4(C(=O)Nc5ccccc54)C4CC2C3CO4)O1.
What is the InChIKey of CID 10076536?
The InChIKey is ZNESMIJYSIXJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3N2O7/c1-12-23(36-21(32-2)35-12)10-29(20(31)34-11-24(25,26)27)17-8-22(18-7-15(23)13(17)9-33-18)14-5-3-4-6-16(14)28-19(22)30/h3-6,12-13,15,17-18,21H,7-11H2,1-2H3,(H,28,30).
What are the key properties of CID 10076536?
CID 10076536 has a molecular weight of 561.85 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10076536 is sourced from PubChem (CID 10076536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).