(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide

C48H42ClIN8O6 — CID 89397571

About (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 89397571) has the molecular formula C48H42ClIN8O6 and a molecular weight of 989.27 g/mol. Its IUPAC name is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 89397571
• Molecular Formula: C48H42ClIN8O6
• Molecular Weight: 989.27 g/mol
• Exact Mass: 988.20
• IUPAC Name: (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4nc[nH]c4-c4ccc(NC(=O)[C@@H]5CCCN5C(=O)c5nc(CI)cc6c(OC)cccc56)cc4)cc3)nc(Cl)cc12
• InChI: InChI=1S/C48H42ClIN8O6/c1-63-38-11-3-7-32-34(38)23-31(25-50)53-43(32)47(61)57-21-5-9-36(57)45(59)54-29-17-13-27(14-18-29)41-42(52-26-51-41)28-15-19-30(20-16-28)55-46(60)37-10-6-22-58(37)48(62)44-33-8-4-12-39(64-2)35(33)24-40(49)56-44/h3-4,7-8,11-20,23-24,26,36-37H,5-6,9-10,21-22,25H2,1-2H3,(H,51,52)(H,54,59)(H,55,60)/t36-,37-/m0/s1
• InChIKey: IVFZQSXFVGYILT-BCRBLDSWSA-N
• XLogP: 8.93
• TPSA: 171.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.27
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 89397571) is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide is COc1cccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4nc[nH]c4-c4ccc(NC(=O)[C@@H]5CCCN5C(=O)c5nc(CI)cc6c(OC)cccc56)cc4)cc3)nc(Cl)cc12.

What is the InChIKey of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is IVFZQSXFVGYILT-BCRBLDSWSA-N. The full InChI is InChI=1S/C48H42ClIN8O6/c1-63-38-11-3-7-32-34(38)23-31(25-50)53-43(32)47(61)57-21-5-9-36(57)45(59)54-29-17-13-27(14-18-29)41-42(52-26-51-41)28-15-19-30(20-16-28)55-46(60)37-10-6-22-58(37)48(62)44-33-8-4-12-39(64-2)35(33)24-40(49)56-44/h3-4,7-8,11-20,23-24,26,36-37H,5-6,9-10,21-22,25H2,1-2H3,(H,51,52)(H,54,59)(H,55,60)/t36-,37-/m0/s1.

What are the key properties of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 989.27 g/mol, XLogP of 8.93, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89397571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).