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

C29H32ClN5O5 — CID 142410678

IUPAC4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide
SMILESCCN(CC)C(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C29H32ClN5O5/c1-7-35(8-2)27(36)19-14-18-22(15-24(19)38-6)31-12-11-23(18)39-17-9-10-21(20(30)13-17)32-28(37)33-26-16-25(40-34-26)29(3,4)5/h9-16H,7-8H2,1-6H3,(H2,32,33,34,37)
InChIKeyUZHKCCJFDAWTEJ-UHFFFAOYSA-N
MW566.06 g/mol
LogP7.10
Rot. Bonds8

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

4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide (PubChem CID 142410678) has the molecular formula C29H32ClN5O5 and a molecular weight of 566.06 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide
PubChem CID142410678
Molecular FormulaC29H32ClN5O5
Molecular Weight566.06 g/mol
Exact Mass565.21
IUPAC Name4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide
SMILESCCN(CC)C(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C29H32ClN5O5/c1-7-35(8-2)27(36)19-14-18-22(15-24(19)38-6)31-12-11-23(18)39-17-9-10-21(20(30)13-17)32-28(37)33-26-16-25(40-34-26)29(3,4)5/h9-16H,7-8H2,1-6H3,(H2,32,33,34,37)
InChIKeyUZHKCCJFDAWTEJ-UHFFFAOYSA-N
XLogP7.10
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.06
LogP ≤ 57.10
H-Bond Donors ≤ 52
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]-N,N-diethyl-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide (CID 142410678) is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide is CCN(CC)C(=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]-N,N-diethyl-7-methoxyquinoline-6-carboxamide?
The InChIKey is UZHKCCJFDAWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O5/c1-7-35(8-2)27(36)19-14-18-22(15-24(19)38-6)31-12-11-23(18)39-17-9-10-21(20(30)13-17)32-28(37)33-26-16-25(40-34-26)29(3,4)5/h9-16H,7-8H2,1-6H3,(H2,32,33,34,37).
What are the key properties of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide?
4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-N,N-diethyl-7-methoxyquinoline-6-carboxamide has a molecular weight of 566.06 g/mol, XLogP of 7.10, 8 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]-N,N-diethyl-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 142410678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).