(4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide

C36H41Cl3N6O7S — CID 91025184

About (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide

(4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide (PubChem CID 91025184) has the molecular formula C36H41Cl3N6O7S and a molecular weight of 808.18 g/mol. Its IUPAC name is (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide
• PubChem CID: 91025184
• Molecular Formula: C36H41Cl3N6O7S
• Molecular Weight: 808.18 g/mol
• Exact Mass: 806.18
• IUPAC Name: (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)[C@@H](Nc1cc(Cl)cc(Cl)n1)C(C)(C)C)C(=O)N1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)CC1C
• InChI: InChI=1S/C36H41Cl3N6O7S/c1-7-20-16-36(20,33(47)43-53(49,50)24-9-10-24)45(32(46)30(35(3,4)5)42-29-15-22(38)14-28(39)41-29)34(48)44-18-23(12-19(44)2)52-31-26-13-21(37)8-11-25(26)27(51-6)17-40-31/h7-8,11,13-15,17,19-20,23-24,30H,1,9-10,12,16,18H2,2-6H3,(H,41,42)(H,43,47)/t19?,20-,23-,30-,36-/m1/s1
• InChIKey: BGSWBJMSQKBPLT-KBWQYWNOSA-N
• XLogP: 6.47
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.18
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide?

The IUPAC name of (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide (CID 91025184) is (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide?

The canonical SMILES for (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)[C@@H](Nc1cc(Cl)cc(Cl)n1)C(C)(C)C)C(=O)N1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)CC1C.

What is the InChIKey of (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide?

The InChIKey is BGSWBJMSQKBPLT-KBWQYWNOSA-N. The full InChI is InChI=1S/C36H41Cl3N6O7S/c1-7-20-16-36(20,33(47)43-53(49,50)24-9-10-24)45(32(46)30(35(3,4)5)42-29-15-22(38)14-28(39)41-29)34(48)44-18-23(12-19(44)2)52-31-26-13-21(37)8-11-25(26)27(51-6)17-40-31/h7-8,11,13-15,17,19-20,23-24,30H,1,9-10,12,16,18H2,2-6H3,(H,41,42)(H,43,47)/t19?,20-,23-,30-,36-/m1/s1.

What are the key properties of (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide?

(4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide has a molecular weight of 808.18 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 91025184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).