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

C28H30ClN5O6 — CID 142410664

IUPAC4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
SMILESCOCCNC(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C28H30ClN5O6/c1-28(2,3)24-15-25(34-40-24)33-27(36)32-20-7-6-16(12-19(20)29)39-22-8-9-30-21-14-23(38-5)18(13-17(21)22)26(35)31-10-11-37-4/h6-9,12-15H,10-11H2,1-5H3,(H,31,35)(H2,32,33,34,36)
InChIKeyHGERRYXDEQCIGO-UHFFFAOYSA-N
MW568.03 g/mol
LogP5.99
Rot. Bonds9

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

4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide (PubChem CID 142410664) has the molecular formula C28H30ClN5O6 and a molecular weight of 568.03 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
PubChem CID142410664
Molecular FormulaC28H30ClN5O6
Molecular Weight568.03 g/mol
Exact Mass567.19
IUPAC Name4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
SMILESCOCCNC(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C28H30ClN5O6/c1-28(2,3)24-15-25(34-40-24)33-27(36)32-20-7-6-16(12-19(20)29)39-22-8-9-30-21-14-23(38-5)18(13-17(21)22)26(35)31-10-11-37-4/h6-9,12-15H,10-11H2,1-5H3,(H,31,35)(H2,32,33,34,36)
InChIKeyHGERRYXDEQCIGO-UHFFFAOYSA-N
XLogP5.99
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide?
The IUPAC name of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide (CID 142410664) is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide?
The canonical SMILES for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide is COCCNC(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)ccnc2cc1OC.
What is the InChIKey of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide?
The InChIKey is HGERRYXDEQCIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O6/c1-28(2,3)24-15-25(34-40-24)33-27(36)32-20-7-6-16(12-19(20)29)39-22-8-9-30-21-14-23(38-5)18(13-17(21)22)26(35)31-10-11-37-4/h6-9,12-15H,10-11H2,1-5H3,(H,31,35)(H2,32,33,34,36).
What are the key properties of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide?
4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide has a molecular weight of 568.03 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide is sourced from PubChem (CID 142410664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).