4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide

C26H26ClN5O5 — CID 142410719

IUPAC4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N(C)c4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C26H26ClN5O5/c1-26(2,3)22-13-23(31-37-22)32(4)25(34)30-18-7-6-14(10-17(18)27)36-20-8-9-29-19-12-21(35-5)16(24(28)33)11-15(19)20/h6-13H,1-5H3,(H2,28,33)(H,30,34)
InChIKeyNBNKDRNVNWFZPT-UHFFFAOYSA-N
MW523.98 g/mol
LogP5.74
Rot. Bonds6

About 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 142410719) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID142410719
Molecular FormulaC26H26ClN5O5
Molecular Weight523.98 g/mol
Exact Mass523.16
IUPAC Name4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N(C)c4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C26H26ClN5O5/c1-26(2,3)22-13-23(31-37-22)32(4)25(34)30-18-7-6-14(10-17(18)27)36-20-8-9-29-19-12-21(35-5)16(24(28)33)11-15(19)20/h6-13H,1-5H3,(H2,28,33)(H,30,34)
InChIKeyNBNKDRNVNWFZPT-UHFFFAOYSA-N
XLogP5.74
TPSA132.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333929
4-[3-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 142410656
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 142410719) is 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)N(C)c4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is NBNKDRNVNWFZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-26(2,3)22-13-23(31-37-22)32(4)25(34)30-18-7-6-14(10-17(18)27)36-20-8-9-29-19-12-21(35-5)16(24(28)33)11-15(19)20/h6-13H,1-5H3,(H2,28,33)(H,30,34).
What are the key properties of 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 142410719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).