bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate

C42H42Cl2N6O8 — CID 57166588

IUPACbis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate
SMILESO=C(OC1(C(=O)Nc2ccncc2)CCC(CNC(=O)c2ccc(Cl)cc2)CC1)C(=O)OC1(C(=O)Nc2ccncc2)CCC(CNC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C42H42Cl2N6O8/c43-31-5-1-29(2-6-31)35(51)47-25-27-9-17-41(18-10-27,39(55)49-33-13-21-45-22-14-33)57-37(53)38(54)58-42(40(56)50-34-15-23-46-24-16-34)19-11-28(12-20-42)26-48-36(52)30-3-7-32(44)8-4-30/h1-8,13-16,21-24,27-28H,9-12,17-20,25-26H2,(H,47,51)(H,48,52)(H,45,49,55)(H,46,50,56)
InChIKeyVUQDKACXNZQFPD-UHFFFAOYSA-N
MW829.74 g/mol
LogP6.16
Rot. Bonds12

About bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate

bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate (PubChem CID 57166588) has the molecular formula C42H42Cl2N6O8 and a molecular weight of 829.74 g/mol. Its IUPAC name is bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate.

Molecular Properties

Compound Namebis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate
PubChem CID57166588
Molecular FormulaC42H42Cl2N6O8
Molecular Weight829.74 g/mol
Exact Mass828.24
IUPAC Namebis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate
SMILESO=C(OC1(C(=O)Nc2ccncc2)CCC(CNC(=O)c2ccc(Cl)cc2)CC1)C(=O)OC1(C(=O)Nc2ccncc2)CCC(CNC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C42H42Cl2N6O8/c43-31-5-1-29(2-6-31)35(51)47-25-27-9-17-41(18-10-27,39(55)49-33-13-21-45-22-14-33)57-37(53)38(54)58-42(40(56)50-34-15-23-46-24-16-34)19-11-28(12-20-42)26-48-36(52)30-3-7-32(44)8-4-30/h1-8,13-16,21-24,27-28H,9-12,17-20,25-26H2,(H,47,51)(H,48,52)(H,45,49,55)(H,46,50,56)
InChIKeyVUQDKACXNZQFPD-UHFFFAOYSA-N
XLogP6.16
TPSA194.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.74
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate?
The IUPAC name of bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate (CID 57166588) is bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate.
What is the SMILES notation for bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate?
The canonical SMILES for bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate is O=C(OC1(C(=O)Nc2ccncc2)CCC(CNC(=O)c2ccc(Cl)cc2)CC1)C(=O)OC1(C(=O)Nc2ccncc2)CCC(CNC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate?
The InChIKey is VUQDKACXNZQFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Cl2N6O8/c43-31-5-1-29(2-6-31)35(51)47-25-27-9-17-41(18-10-27,39(55)49-33-13-21-45-22-14-33)57-37(53)38(54)58-42(40(56)50-34-15-23-46-24-16-34)19-11-28(12-20-42)26-48-36(52)30-3-7-32(44)8-4-30/h1-8,13-16,21-24,27-28H,9-12,17-20,25-26H2,(H,47,51)(H,48,52)(H,45,49,55)(H,46,50,56).
What are the key properties of bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate?
bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate has a molecular weight of 829.74 g/mol, XLogP of 6.16, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[[(4-chlorobenzoyl)amino]methyl]-1-(pyridin-4-ylcarbamoyl)cyclohexyl] oxalate is sourced from PubChem (CID 57166588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).