tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid

C70H75N9O8 — CID 158829504

About tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid

tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 158829504) has the molecular formula C70H75N9O8 and a molecular weight of 1170.43 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• PubChem CID: 158829504
• Molecular Formula: C70H75N9O8
• Molecular Weight: 1170.43 g/mol
• Exact Mass: 1169.57
• IUPAC Name: tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc2cnccc12.O=C(Nc1cccc2cnccc12)[C@@H]1CNC[C@H]1c1ccccc1
• InChI: InChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2/c1-25(2,3)31-24(30)28-15-20(17-8-5-4-6-9-17)21(16-28)23(29)27-22-11-7-10-18-14-26-13-12-19(18)22;24-20(18-13-22-12-17(18)14-5-2-1-3-6-14)23-19-8-4-7-15-11-21-10-9-16(15)19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-3-1-2-7-6-11-5-4-8(7)9/h4-14,20-21H,15-16H2,1-3H3,(H,27,29);1-11,17-18,22H,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,10H2/t20-,21+;17-,18+;12-,13+;/m000./s1
• InChIKey: IWWFQYOAELHIKO-WJGFAKQLSA-N
• XLogP: 12.54
• TPSA: 231.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.43
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?

The IUPAC name of tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 158829504) is tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?

The canonical SMILES for tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc2cnccc12.O=C(Nc1cccc2cnccc12)[C@@H]1CNC[C@H]1c1ccccc1.

What is the InChIKey of tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?

The InChIKey is IWWFQYOAELHIKO-WJGFAKQLSA-N. The full InChI is InChI=1S/C25H27N3O3.C20H19N3O.C16H21NO4.C9H8N2/c1-25(2,3)31-24(30)28-15-20(17-8-5-4-6-9-17)21(16-28)23(29)27-22-11-7-10-18-14-26-13-12-19(18)22;24-20(18-13-22-12-17(18)14-5-2-1-3-6-14)23-19-8-4-7-15-11-21-10-9-16(15)19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;10-9-3-1-2-7-6-11-5-4-8(7)9/h4-14,20-21H,15-16H2,1-3H3,(H,27,29);1-11,17-18,22H,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-6H,10H2/t20-,21+;17-,18+;12-,13+;/m000./s1.

What are the key properties of tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid?

tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 1170.43 g/mol, XLogP of 12.54, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158829504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).