6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C37H40ClFN4O6S — CID 74389865

About 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 74389865) has the molecular formula C37H40ClFN4O6S and a molecular weight of 723.27 g/mol. Its IUPAC name is 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 74389865
• Molecular Formula: C37H40ClFN4O6S
• Molecular Weight: 723.27 g/mol
• Exact Mass: 722.23
• IUPAC Name: 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: C=CC1CC1(NC(=O)C1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)C(Nc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H40ClFN4O6S/c1-5-24-20-37(24,35(46)42-50(47,48)30-15-16-30)41-33(44)31-18-23-17-29(49-28-8-6-7-25(38)19-28)14-9-22(23)21-43(31)34(45)32(36(2,3)4)40-27-12-10-26(39)11-13-27/h5-14,17,19,24,30-32,40H,1,15-16,18,20-21H2,2-4H3,(H,41,44)(H,42,46)
• InChIKey: YGONZDSIMLRXKD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.27
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 74389865) is 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=CC1CC1(NC(=O)C1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)C(Nc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YGONZDSIMLRXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClFN4O6S/c1-5-24-20-37(24,35(46)42-50(47,48)30-15-16-30)41-33(44)31-18-23-17-29(49-28-8-6-7-25(38)19-28)14-9-22(23)21-43(31)34(45)32(36(2,3)4)40-27-12-10-26(39)11-13-27/h5-14,17,19,24,30-32,40H,1,15-16,18,20-21H2,2-4H3,(H,41,44)(H,42,46).

What are the key properties of 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 723.27 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 74389865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).