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

C90H127Cl2N15O16S — CID 157312668

About 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

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 (PubChem CID 157312668) has the molecular formula C90H127Cl2N15O16S and a molecular weight of 1778.07 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157312668
• Molecular Formula: C90H127Cl2N15O16S
• Molecular Weight: 1778.07 g/mol
• Exact Mass: 1775.87
• IUPAC Name: 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
• SMILES: C1CCOC1.CCN.CCN(CC)CC.CCO.COc1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4C)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(CC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(N)=O.Cn1nc(C(C)(C)C)cc1N.Cn1nc(C(C)(C)C)cc1N.O=S(=O)(O)O.[C-]#[N+]CC(=O)C(C)(C)C
• InChI: InChI=1S/C28H29ClN4O4.C25H19ClN2O5.2C8H15N3.C7H11NO.C6H15N.C4H8O.C2H7N.C2H6O.H2O4S/c1-28(2,3)26-12-17(33(4)32-26)11-18(34)10-16-6-7-19(13-22(16)29)37-24-8-9-31-23-15-25(36-5)21(27(30)35)14-20(23)24;1-31-23-14-21-18(13-19(23)25(27)30)22(9-10-28-21)32-17-8-7-15(20(26)12-17)11-24(29)33-16-5-3-2-4-6-16;2*1-8(2,3)6-5-7(9)11(4)10-6;1-7(2,3)6(9)5-8-4;1-4-7(5-2)6-3;1-2-4-5-3-1;2*1-2-3;1-5(2,3)4/h6-9,12-15H,10-11H2,1-5H3,(H2,30,35);2-10,12-14H,11H2,1H3,(H2,27,30);2*5H,9H2,1-4H3;5H2,1-3H3;4-6H2,1-3H3;1-4H2;2-3H2,1H3;3H,2H2,1H3;(H2,1,2,3,4)
• InChIKey: UPWNZWDMTSFTNP-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 452.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.07
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C1CCOC1.CCN.CCN(CC)CC.CCO.COc1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4C)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(CC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(N)=O.Cn1nc(C(C)(C)C)cc1N.Cn1nc(C(C)(C)C)cc1N.O=S(=O)(O)O.[C-]#[N+]CC(=O)C(C)(C)C.

What is the InChIKey of 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?

The InChIKey is UPWNZWDMTSFTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4.C25H19ClN2O5.2C8H15N3.C7H11NO.C6H15N.C4H8O.C2H7N.C2H6O.H2O4S/c1-28(2,3)26-12-17(33(4)32-26)11-18(34)10-16-6-7-19(13-22(16)29)37-24-8-9-31-23-15-25(36-5)21(27(30)35)14-20(23)24;1-31-23-14-21-18(13-19(23)25(27)30)22(9-10-28-21)32-17-8-7-15(20(26)12-17)11-24(29)33-16-5-3-2-4-6-16;2*1-8(2,3)6-5-7(9)11(4)10-6;1-7(2,3)6(9)5-8-4;1-4-7(5-2)6-3;1-2-4-5-3-1;2*1-2-3;1-5(2,3)4/h6-9,12-15H,10-11H2,1-5H3,(H2,30,35);2-10,12-14H,11H2,1H3,(H2,27,30);2*5H,9H2,1-4H3;5H2,1-3H3;4-6H2,1-3H3;1-4H2;2-3H2,1H3;3H,2H2,1H3;(H2,1,2,3,4).

What are the key properties of 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?

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 has a molecular weight of 1778.07 g/mol, XLogP of 15.69, 19 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157312668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).