N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C56H62Cl3N7O7S — CID 177223010

About N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 177223010) has the molecular formula C56H62Cl3N7O7S and a molecular weight of 1083.58 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 177223010
• Molecular Formula: C56H62Cl3N7O7S
• Molecular Weight: 1083.58 g/mol
• Exact Mass: 1081.35
• IUPAC Name: N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• SMILES: CCC(CC)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C)C(=O)NCCOCCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C)C)cc2S(C)(C)c2cc(N(C)C)ccc21
• InChI: InChI=1S/C56H62Cl3N7O7S/c1-10-55(11-2,62-52(68)49-34(3)50(35-12-15-37(57)16-13-35)66(63-49)46-23-17-38(58)31-45(46)59)54(70)61-25-27-72-29-28-71-26-24-60-51(67)36-14-20-41-44(30-36)56(73-53(41)69)42-21-18-39(64(4)5)32-47(42)74(8,9)48-33-40(65(6)7)19-22-43(48)56/h12-23,30-33H,10-11,24-29H2,1-9H3,(H,60,67)(H,61,70)(H,62,68)
• InChIKey: QABPQBXFGHDNOM-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 156.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.58
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 177223010) is N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is CCC(CC)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C)C(=O)NCCOCCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C)C)cc2S(C)(C)c2cc(N(C)C)ccc21.

What is the InChIKey of N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is QABPQBXFGHDNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62Cl3N7O7S/c1-10-55(11-2,62-52(68)49-34(3)50(35-12-15-37(57)16-13-35)66(63-49)46-23-17-38(58)31-45(46)59)54(70)61-25-27-72-29-28-71-26-24-60-51(67)36-14-20-41-44(30-36)56(73-53(41)69)42-21-18-39(64(4)5)32-47(42)74(8,9)48-33-40(65(6)7)19-22-43(48)56/h12-23,30-33H,10-11,24-29H2,1-9H3,(H,60,67)(H,61,70)(H,62,68).

What are the key properties of N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 1083.58 g/mol, XLogP of 10.07, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 177223010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).