methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate

C34H36ClFN4O6 — CID 71268589

About methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate

methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate (PubChem CID 71268589) has the molecular formula C34H36ClFN4O6 and a molecular weight of 651.14 g/mol. Its IUPAC name is methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate
• PubChem CID: 71268589
• Molecular Formula: C34H36ClFN4O6
• Molecular Weight: 651.14 g/mol
• Exact Mass: 650.23
• IUPAC Name: methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(N2CN3[C@@H](CC(C)(C)C)[C@@]4(C(=O)N(CO)c5cc(C)ncc54)[C@@H](c4cccc(Cl)c4F)[C@@H]3C2=O)c(OC)c1
• InChI: InChI=1S/C34H36ClFN4O6/c1-18-12-24-21(15-37-18)34(32(44)40(24)17-41)26(14-33(2,3)4)39-16-38(23-11-10-19(31(43)46-6)13-25(23)45-5)30(42)29(39)27(34)20-8-7-9-22(35)28(20)36/h7-13,15,26-27,29,41H,14,16-17H2,1-6H3/t26-,27-,29+,34+/m0/s1
• InChIKey: NEDUBANVAACQHJ-RRRLYXIQSA-N
• XLogP: 4.79
• TPSA: 112.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.14
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate?

The IUPAC name of methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate (CID 71268589) is methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate.

What is the SMILES notation for methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate?

The canonical SMILES for methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate is COC(=O)c1ccc(N2CN3[C@@H](CC(C)(C)C)[C@@]4(C(=O)N(CO)c5cc(C)ncc54)[C@@H](c4cccc(Cl)c4F)[C@@H]3C2=O)c(OC)c1.

What is the InChIKey of methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate?

The InChIKey is NEDUBANVAACQHJ-RRRLYXIQSA-N. The full InChI is InChI=1S/C34H36ClFN4O6/c1-18-12-24-21(15-37-18)34(32(44)40(24)17-41)26(14-33(2,3)4)39-16-38(23-11-10-19(31(43)46-6)13-25(23)45-5)30(42)29(39)27(34)20-8-7-9-22(35)28(20)36/h7-13,15,26-27,29,41H,14,16-17H2,1-6H3/t26-,27-,29+,34+/m0/s1.

What are the key properties of methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate?

methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate has a molecular weight of 651.14 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate is sourced from PubChem (CID 71268589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).