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

C27H28ClN5O5 — CID 155196283

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

4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide (PubChem CID 155196283) has the molecular formula C27H28ClN5O5 and a molecular weight of 538.00 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide
• PubChem CID: 155196283
• Molecular Formula: C27H28ClN5O5
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.18
• IUPAC Name: 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(=O)N(C)C
• InChI: InChI=1S/C27H28ClN5O5/c1-27(2,3)23-14-24(32-38-23)31-26(35)30-19-8-7-15(11-18(19)28)37-21-9-10-29-20-13-22(36-6)17(12-16(20)21)25(34)33(4)5/h7-14H,1-6H3,(H2,30,31,32,35)
• InChIKey: PTGQIIXQWAMKOZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,N-dimethylquinoline-6-carboxamide?

The IUPAC name of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide (CID 155196283) is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide?

The canonical SMILES for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(=O)N(C)C.

What is the InChIKey of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide?

The InChIKey is PTGQIIXQWAMKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O5/c1-27(2,3)23-14-24(32-38-23)31-26(35)30-19-8-7-15(11-18(19)28)37-21-9-10-29-20-13-22(36-6)17(12-16(20)21)25(34)33(4)5/h7-14H,1-6H3,(H2,30,31,32,35).

What are the key properties of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide?

4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide has a molecular weight of 538.00 g/mol, XLogP of 6.32, 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)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N,N-dimethylquinoline-6-carboxamide is sourced from PubChem (CID 155196283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).