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

C46H38Cl2N8O7 — CID 89120492

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

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 89120492) has the molecular formula C46H38Cl2N8O7 and a molecular weight of 885.77 g/mol. Its IUPAC name is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 89120492
• Molecular Formula: C46H38Cl2N8O7
• Molecular Weight: 885.77 g/mol
• Exact Mass: 884.22
• IUPAC Name: (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4nnc(-c5ccc(NC(=O)[C@@H]6CCCN6C(=O)c6nc(Cl)cc7c(OC)cccc67)cc5)o4)cc3)nc(Cl)cc12
• InChI: InChI=1S/C46H38Cl2N8O7/c1-61-35-11-3-7-29-31(35)23-37(47)51-39(29)45(59)55-21-5-9-33(55)41(57)49-27-17-13-25(14-18-27)43-53-54-44(63-43)26-15-19-28(20-16-26)50-42(58)34-10-6-22-56(34)46(60)40-30-8-4-12-36(62-2)32(30)24-38(48)52-40/h3-4,7-8,11-20,23-24,33-34H,5-6,9-10,21-22H2,1-2H3,(H,49,57)(H,50,58)/t33-,34-/m0/s1
• InChIKey: JHKHOINUXSFLKZ-HEVIKAOCSA-N
• XLogP: 8.31
• TPSA: 181.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.77
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 89120492) is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-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-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide is COc1cccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4nnc(-c5ccc(NC(=O)[C@@H]6CCCN6C(=O)c6nc(Cl)cc7c(OC)cccc67)cc5)o4)cc3)nc(Cl)cc12.

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

The InChIKey is JHKHOINUXSFLKZ-HEVIKAOCSA-N. The full InChI is InChI=1S/C46H38Cl2N8O7/c1-61-35-11-3-7-29-31(35)23-37(47)51-39(29)45(59)55-21-5-9-33(55)41(57)49-27-17-13-25(14-18-27)43-53-54-44(63-43)26-15-19-28(20-16-26)50-42(58)34-10-6-22-56(34)46(60)40-30-8-4-12-36(62-2)32(30)24-38(48)52-40/h3-4,7-8,11-20,23-24,33-34H,5-6,9-10,21-22H2,1-2H3,(H,49,57)(H,50,58)/t33-,34-/m0/s1.

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

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 885.77 g/mol, XLogP of 8.31, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89120492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).