(2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide

C25H29ClN4O6S — CID 90760694

About (2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide

(2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide (PubChem CID 90760694) has the molecular formula C25H29ClN4O6S and a molecular weight of 549.05 g/mol. Its IUPAC name is (2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide
• PubChem CID: 90760694
• Molecular Formula: C25H29ClN4O6S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.15
• IUPAC Name: (2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(Oc1ncc(OC)c2ccc(Cl)cc12)C(=O)N1CCC[C@H]1C
• InChI: InChI=1S/C25H29ClN4O6S/c1-4-16-13-25(16,23(31)28-37(33,34)18-8-9-18)30(24(32)29-11-5-6-15(29)2)36-22-20-12-17(26)7-10-19(20)21(35-3)14-27-22/h4,7,10,12,14-16,18H,1,5-6,8-9,11,13H2,2-3H3,(H,28,31)/t15-,16-,25-/m1/s1
• InChIKey: GVZQARLNTKVXCS-WHEFHEQHSA-N
• XLogP: 3.65
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide (CID 90760694) is (2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide.

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

The canonical SMILES for (2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(Oc1ncc(OC)c2ccc(Cl)cc12)C(=O)N1CCC[C@H]1C.

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

The InChIKey is GVZQARLNTKVXCS-WHEFHEQHSA-N. The full InChI is InChI=1S/C25H29ClN4O6S/c1-4-16-13-25(16,23(31)28-37(33,34)18-8-9-18)30(24(32)29-11-5-6-15(29)2)36-22-20-12-17(26)7-10-19(20)21(35-3)14-27-22/h4,7,10,12,14-16,18H,1,5-6,8-9,11,13H2,2-3H3,(H,28,31)/t15-,16-,25-/m1/s1.

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

(2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide has a molecular weight of 549.05 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 90760694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).