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

C26H26ClN5O5 — CID 142410690

IUPAC4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C26H26ClN5O5/c1-26(2,3)22-13-23(37-32-22)31-25(34)30-18-7-6-14(10-17(18)27)36-20-8-9-29-19-12-21(35-5)16(11-15(19)20)24(33)28-4/h6-13H,1-5H3,(H,28,33)(H2,30,31,34)
InChIKeyKJVFHIRZZCZSJL-UHFFFAOYSA-N
MW523.98 g/mol
LogP5.98
Rot. Bonds6

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

4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (PubChem CID 142410690) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is 4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
PubChem CID142410690
Molecular FormulaC26H26ClN5O5
Molecular Weight523.98 g/mol
Exact Mass523.16
IUPAC Name4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C26H26ClN5O5/c1-26(2,3)22-13-23(37-32-22)31-25(34)30-18-7-6-14(10-17(18)27)36-20-8-9-29-19-12-21(35-5)16(11-15(19)20)24(33)28-4/h6-13H,1-5H3,(H,28,33)(H2,30,31,34)
InChIKeyKJVFHIRZZCZSJL-UHFFFAOYSA-N
XLogP5.98
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (CID 142410690) is 4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)c(Cl)c3)ccnc2cc1OC.
What is the InChIKey of 4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The InChIKey is KJVFHIRZZCZSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-26(2,3)22-13-23(37-32-22)31-25(34)30-18-7-6-14(10-17(18)27)36-20-8-9-29-19-12-21(35-5)16(11-15(19)20)24(33)28-4/h6-13H,1-5H3,(H,28,33)(H2,30,31,34).
What are the key properties of 4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 142410690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).