tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate

C22H22ClN3O5 — CID 141404311

IUPACtert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)OC(C)(C)C)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C22H22ClN3O5/c1-22(2,3)31-21(28)26-16-6-5-12(9-15(16)23)30-18-7-8-25-17-11-19(29-4)14(20(24)27)10-13(17)18/h5-11H,1-4H3,(H2,24,27)(H,26,28)
InChIKeyADYLBZGZHTVMGF-UHFFFAOYSA-N
MW443.89 g/mol
LogP5.14
Rot. Bonds5

About tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate

tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate (PubChem CID 141404311) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
PubChem CID141404311
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Nametert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)OC(C)(C)C)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C22H22ClN3O5/c1-22(2,3)31-21(28)26-16-6-5-12(9-15(16)23)30-18-7-8-25-17-11-19(29-4)14(20(24)27)10-13(17)18/h5-11H,1-4H3,(H2,24,27)(H,26,28)
InChIKeyADYLBZGZHTVMGF-UHFFFAOYSA-N
XLogP5.14
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate (CID 141404311) is tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate is COc1cc2nccc(Oc3ccc(NC(=O)OC(C)(C)C)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate?
The InChIKey is ADYLBZGZHTVMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-22(2,3)31-21(28)26-16-6-5-12(9-15(16)23)30-18-7-8-25-17-11-19(29-4)14(20(24)27)10-13(17)18/h5-11H,1-4H3,(H2,24,27)(H,26,28).
What are the key properties of tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate?
tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate has a molecular weight of 443.89 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate is sourced from PubChem (CID 141404311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).