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

C25H24ClN5O5 — CID 142410684

IUPAC4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C25H24ClN5O5/c1-25(2,3)21-12-22(31-36-21)30-24(33)29-17-6-5-13(9-16(17)26)35-19-7-8-28-18-11-20(34-4)15(23(27)32)10-14(18)19/h5-12H,1-4H3,(H2,27,32)(H2,29,30,31,33)
InChIKeyKBQDKYPKZICPPV-UHFFFAOYSA-N
MW509.95 g/mol
LogP5.72
Rot. Bonds6

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

4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 142410684) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID142410684
Molecular FormulaC25H24ClN5O5
Molecular Weight509.95 g/mol
Exact Mass509.15
IUPAC Name4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C25H24ClN5O5/c1-25(2,3)21-12-22(31-36-21)30-24(33)29-17-6-5-13(9-16(17)26)35-19-7-8-28-18-11-20(34-4)15(23(27)32)10-14(18)19/h5-12H,1-4H3,(H2,27,32)(H2,29,30,31,33)
InChIKeyKBQDKYPKZICPPV-UHFFFAOYSA-N
XLogP5.72
TPSA141.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 142410684) is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(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)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is KBQDKYPKZICPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5/c1-25(2,3)21-12-22(31-36-21)30-24(33)29-17-6-5-13(9-16(17)26)35-19-7-8-28-18-11-20(34-4)15(23(27)32)10-14(18)19/h5-12H,1-4H3,(H2,27,32)(H2,29,30,31,33).
What are the key properties of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 509.95 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 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)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 142410684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).