4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide

C28H28Cl2N4O4 — CID 147452621

IUPAC4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nc(Cl)cc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4C)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C28H28Cl2N4O4/c1-28(2,3)25-10-16(34(4)33-25)9-17(35)8-15-6-7-18(11-21(15)29)38-24-14-26(30)32-22-13-23(37-5)20(27(31)36)12-19(22)24/h6-7,10-14H,8-9H2,1-5H3,(H2,31,36)
InChIKeyDYIZWEJGVHZKIK-UHFFFAOYSA-N
MW555.46 g/mol
LogP5.83
Rot. Bonds8

About 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide

4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide (PubChem CID 147452621) has the molecular formula C28H28Cl2N4O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide
PubChem CID147452621
Molecular FormulaC28H28Cl2N4O4
Molecular Weight555.46 g/mol
Exact Mass554.15
IUPAC Name4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nc(Cl)cc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4C)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C28H28Cl2N4O4/c1-28(2,3)25-10-16(34(4)33-25)9-17(35)8-15-6-7-18(11-21(15)29)38-24-14-26(30)32-22-13-23(37-5)20(27(31)36)12-19(22)24/h6-7,10-14H,8-9H2,1-5H3,(H2,31,36)
InChIKeyDYIZWEJGVHZKIK-UHFFFAOYSA-N
XLogP5.83
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.46
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 157181721
4-[4-[3-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-2-oxopropyl]-3-chlorophenoxy]-7-methylquinoline-6-carboxamide
CID 157234662
bis(3-tert-butyl-1-methylpyrazol-5-amine);4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;ethanamine;ethanol;1-isocyano-3,3-dimethylbutan-2-one;oxolane;phenyl 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]acetate;sulfuric acid
CID 157312668
4-(4-amino-3-chlorophenoxy)-7-methoxy-2-phenoxyquinoline-6-carboxamide
CID 175038142
tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137279916
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[4-amino-3-(fluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 89132178
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one
CID 157358435
4-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)-methylcarbamoyl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 142410719
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-(3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide
CID 141404312

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide (CID 147452621) is 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide is COc1cc2nc(Cl)cc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4C)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide?
The InChIKey is DYIZWEJGVHZKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4/c1-28(2,3)25-10-16(34(4)33-25)9-17(35)8-15-6-7-18(11-21(15)29)38-24-14-26(30)32-22-13-23(37-5)20(27(31)36)12-19(22)24/h6-7,10-14H,8-9H2,1-5H3,(H2,31,36).
What are the key properties of 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide?
4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide has a molecular weight of 555.46 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-2-chloro-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 147452621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).