4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide

C28H28ClN3O5 — CID 157343751

IUPAC4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C28H28ClN3O5/c1-28(2,3)26-12-17(32-37-26)11-18(33)10-16-6-7-19(13-22(16)29)36-24-8-9-31-23-15-25(35-5)21(14-20(23)24)27(34)30-4/h6-9,12-15H,10-11H2,1-5H3,(H,30,34)
InChIKeyDFMSKHHQLZNPDM-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.69
Rot. Bonds8

About 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide

4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (PubChem CID 157343751) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
PubChem CID157343751
Molecular FormulaC28H28ClN3O5
Molecular Weight522.00 g/mol
Exact Mass521.17
IUPAC Name4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C28H28ClN3O5/c1-28(2,3)26-12-17(32-37-26)11-18(33)10-16-6-7-19(13-22(16)29)36-24-8-9-31-23-15-25(35-5)21(14-20(23)24)27(34)30-4/h6-9,12-15H,10-11H2,1-5H3,(H,30,34)
InChIKeyDFMSKHHQLZNPDM-UHFFFAOYSA-N
XLogP5.69
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide with MolForge

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Related Compounds

Lenvatinib
CID 9823820
6-(6-acetyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)naphthalene-1-carboxamide
CID 52940860
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 134334010
(4-((6-(Aminocarbonyl)-7-methoxy-4-quinolinyl)oxy)-2-chlorophenyl)carbamic acid phenyl ester
CID 22936529
4-(4-Amino-3-chlorophenoxy)-7-methoxy-6-quinolinecarboxamide
CID 22936472
4-(3-Chloro-4-nitrophenoxy)-7-methoxy-6-quinolinecarboxamide
CID 134333828
t-Butyl (4-((6-carbamoyl-7-methoxyquinolin-4-yl)oxy)-2-chlorophenyl)carbamate
CID 141404311
Lenvatinib mesylate monohydrate
CID 142518919
4-(4-chloro-2-fluorophenoxy)-7-methoxy-N-(3-morpholinopropyl)quinoline-6-carboxamide
CID 9804918
4-(4-chloro-2-fluorophenoxy)-7-methoxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]quinoline-6-carboxamide
CID 9825419
4-(4-chloro-2-fluorophenoxy)-N-[2-(4-chlorophenyl)ethyl]-7-methoxyquinoline-6-carboxamide
CID 11352208
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
CID 11626988

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (CID 157343751) is 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)c(Cl)c3)ccnc2cc1OC.
What is the InChIKey of 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The InChIKey is DFMSKHHQLZNPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-28(2,3)26-12-17(32-37-26)11-18(33)10-16-6-7-19(13-22(16)29)36-24-8-9-31-23-15-25(35-5)21(14-20(23)24)27(34)30-4/h6-9,12-15H,10-11H2,1-5H3,(H,30,34).
What are the key properties of 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide has a molecular weight of 522.00 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 157343751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).