[(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone

C52H46Cl2N8O4 — CID 130457154

About [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone

[(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone (PubChem CID 130457154) has the molecular formula C52H46Cl2N8O4 and a molecular weight of 917.90 g/mol. Its IUPAC name is [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone
• PubChem CID: 130457154
• Molecular Formula: C52H46Cl2N8O4
• Molecular Weight: 917.90 g/mol
• Exact Mass: 916.30
• IUPAC Name: [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone
• SMILES: C=CC[C@@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H](C)N6C(=O)c6nc(Cl)cc7c(OC)cccc67)[nH]5)cc4)cc3)[nH]2)N(C(=O)c2nc(Cl)cc3c(OC)cccc23)C1
• InChI: InChI=1S/C52H46Cl2N8O4/c1-5-8-30-23-42(61(28-30)51(63)47-35-9-6-11-43(65-3)37(35)24-45(53)59-47)50-56-27-40(58-50)34-20-16-32(17-21-34)31-14-18-33(19-15-31)39-26-55-49(57-39)41-22-13-29(2)62(41)52(64)48-36-10-7-12-44(66-4)38(36)25-46(54)60-48/h5-7,9-12,14-21,24-27,29-30,41-42H,1,8,13,22-23,28H2,2-4H3,(H,55,57)(H,56,58)/t29-,30-,41+,42+/m1/s1
• InChIKey: VCDIVOUTIMBIBY-BXMDSQKVSA-N
• XLogP: 11.70
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.90
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?

The IUPAC name of [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone (CID 130457154) is [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone.

What is the SMILES notation for [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?

The canonical SMILES for [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone is C=CC[C@@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H](C)N6C(=O)c6nc(Cl)cc7c(OC)cccc67)[nH]5)cc4)cc3)[nH]2)N(C(=O)c2nc(Cl)cc3c(OC)cccc23)C1.

What is the InChIKey of [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?

The InChIKey is VCDIVOUTIMBIBY-BXMDSQKVSA-N. The full InChI is InChI=1S/C52H46Cl2N8O4/c1-5-8-30-23-42(61(28-30)51(63)47-35-9-6-11-43(65-3)37(35)24-45(53)59-47)50-56-27-40(58-50)34-20-16-32(17-21-34)31-14-18-33(19-15-31)39-26-55-49(57-39)41-22-13-29(2)62(41)52(64)48-36-10-7-12-44(66-4)38(36)25-46(54)60-48/h5-7,9-12,14-21,24-27,29-30,41-42H,1,8,13,22-23,28H2,2-4H3,(H,55,57)(H,56,58)/t29-,30-,41+,42+/m1/s1.

What are the key properties of [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?

[(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone has a molecular weight of 917.90 g/mol, XLogP of 11.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-[5-[4-[4-[2-[(2S,5R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-prop-2-enylpyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone is sourced from PubChem (CID 130457154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).