(2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide

C48H40Cl2FN8O6+ — CID 91431184

About (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91431184) has the molecular formula C48H40Cl2FN8O6+ and a molecular weight of 914.80 g/mol. Its IUPAC name is (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide
• PubChem CID: 91431184
• Molecular Formula: C48H40Cl2FN8O6+
• Molecular Weight: 914.80 g/mol
• Exact Mass: 913.24
• IUPAC Name: (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide
• SMILES: COc1cccc2c(C(=O)N3CCC[C@H]3c3nc4ccc(-c5cnc(-c6ccc(NC(=O)[N+]7(C(=O)c8nc(Cl)cc9c(OC)cccc89)CCC[C@H]7C)c(F)c6)o5)cc4[nH]3)nc(Cl)cc12
• InChI: InChI=1S/C48H39Cl2FN8O6/c1-25-8-7-19-59(25,47(61)43-29-10-5-13-38(64-3)31(29)23-41(50)57-43)48(62)55-33-16-15-27(20-32(33)51)45-52-24-39(65-45)26-14-17-34-35(21-26)54-44(53-34)36-11-6-18-58(36)46(60)42-28-9-4-12-37(63-2)30(28)22-40(49)56-42/h4-5,9-10,12-17,20-25,36H,6-8,11,18-19H2,1-3H3,(H-,52,53,54,55,56,57,60,61,62)/p+1/t25-,36+,59?/m1/s1
• InChIKey: JDMLGYQBWBUARV-WKVITIKTSA-O
• XLogP: 10.79
• TPSA: 165.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.80
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The IUPAC name of (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91431184) is (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

What is the SMILES notation for (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The canonical SMILES for (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide is COc1cccc2c(C(=O)N3CCC[C@H]3c3nc4ccc(-c5cnc(-c6ccc(NC(=O)[N+]7(C(=O)c8nc(Cl)cc9c(OC)cccc89)CCC[C@H]7C)c(F)c6)o5)cc4[nH]3)nc(Cl)cc12.

What is the InChIKey of (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The InChIKey is JDMLGYQBWBUARV-WKVITIKTSA-O. The full InChI is InChI=1S/C48H39Cl2FN8O6/c1-25-8-7-19-59(25,47(61)43-29-10-5-13-38(64-3)31(29)23-41(50)57-43)48(62)55-33-16-15-27(20-32(33)51)45-52-24-39(65-45)26-14-17-34-35(21-26)54-44(53-34)36-11-6-18-58(36)46(60)42-28-9-4-12-37(63-2)30(28)22-40(49)56-42/h4-5,9-10,12-17,20-25,36H,6-8,11,18-19H2,1-3H3,(H-,52,53,54,55,56,57,60,61,62)/p+1/t25-,36+,59?/m1/s1.

What are the key properties of (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

(2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 914.80 g/mol, XLogP of 10.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91431184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).