tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide

C70H69IN9O8- — CID 158568062

About tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide

tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide (PubChem CID 158568062) has the molecular formula C70H69IN9O8- and a molecular weight of 1291.28 g/mol. Its IUPAC name is tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide.

Molecular Properties

• Compound Name: tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide
• PubChem CID: 158568062
• Molecular Formula: C70H69IN9O8-
• Molecular Weight: 1291.28 g/mol
• Exact Mass: 1290.43
• IUPAC Name: tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc3cnccc23)=C(c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(C(=O)O)=C(c2ccccc2)C1.Nc1cccc2cnccc12.O=C(Nc1cccc2cnccc12)C1=C(c2ccccc2)CNC1.[I-]
• InChI: InChI=1S/C25H25N3O3.C20H17N3O.C16H19NO4.C9H8N2.HI/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;/h4-14H,15-16H2,1-3H3,(H,27,29);1-11,22H,12-13H2,(H,23,24);4-8H,9-10H2,1-3H3,(H,18,19);1-6H,10H2;1H/p-1
• InChIKey: ARADPKJIBCTUIF-UHFFFAOYSA-M
• XLogP: 9.70
• TPSA: 231.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.28
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide?

The IUPAC name of tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide (CID 158568062) is tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide.

What is the SMILES notation for tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide?

The canonical SMILES for tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide is CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc3cnccc23)=C(c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(C(=O)O)=C(c2ccccc2)C1.Nc1cccc2cnccc12.O=C(Nc1cccc2cnccc12)C1=C(c2ccccc2)CNC1.[I-].

What is the InChIKey of tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide?

The InChIKey is ARADPKJIBCTUIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N3O3.C20H17N3O.C16H19NO4.C9H8N2.HI/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;/h4-14H,15-16H2,1-3H3,(H,27,29);1-11,22H,12-13H2,(H,23,24);4-8H,9-10H2,1-3H3,(H,18,19);1-6H,10H2;1H/p-1.

What are the key properties of tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide?

tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide has a molecular weight of 1291.28 g/mol, XLogP of 9.70, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(isoquinolin-5-ylcarbamoyl)-4-phenyl-2,5-dihydropyrrole-1-carboxylate;isoquinolin-5-amine;N-isoquinolin-5-yl-4-phenyl-2,5-dihydro-1H-pyrrole-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-2,5-dihydropyrrole-3-carboxylic acid;iodide is sourced from PubChem (CID 158568062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).