methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate

C87H91F4N7O13 — CID 163687968

About methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate

methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate (PubChem CID 163687968) has the molecular formula C87H91F4N7O13 and a molecular weight of 1518.71 g/mol. Its IUPAC name is methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate
• PubChem CID: 163687968
• Molecular Formula: C87H91F4N7O13
• Molecular Weight: 1518.71 g/mol
• Exact Mass: 1517.66
• IUPAC Name: methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate
• SMILES: COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ccc(C(F)(F)F)cc3)c3ccccc34)C[C@@H]2CC[C@@H]1O.COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ccc(F)nc3)c3ccccc34)C[C@@H]2CC[C@@H]1O.COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ccc(Oc5ccccc5)cc3)c3ccccc34)C[C@@H]2CC[C@@H]1O
• InChI: InChI=1S/C33H34N2O5.C28H29F3N2O4.C26H28FN3O4/c1-39-31(37)30-25-19-29-33(17-18-34(29)20-21(25)11-16-28(30)36)26-9-5-6-10-27(26)35(32(33)38)22-12-14-24(15-13-22)40-23-7-3-2-4-8-23;1-37-25(35)24-19-14-23-27(12-13-32(23)15-16(19)6-11-22(24)34)20-4-2-3-5-21(20)33(26(27)36)18-9-7-17(8-10-18)28(29,30)31;1-34-24(32)23-17-12-21-26(10-11-29(21)14-15(17)6-8-20(23)31)18-4-2-3-5-19(18)30(25(26)33)16-7-9-22(27)28-13-16/h2-10,12-15,21,25,28-30,36H,11,16-20H2,1H3;2-5,7-10,16,19,22-24,34H,6,11-15H2,1H3;2-5,7,9,13,15,17,20-21,23,31H,6,8,10-12,14H2,1H3/t21-,25-,28-,29-,30+,33-;16-,19-,22-,23-,24+,27-;15-,17-,20-,21-,23+,26-/m000/s1
• InChIKey: JQMZKAPKBJUMQB-IXZDYJAASA-N
• XLogP: 12.12
• TPSA: 232.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.71
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate?

The IUPAC name of methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate (CID 163687968) is methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate.

What is the SMILES notation for methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate?

The canonical SMILES for methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ccc(C(F)(F)F)cc3)c3ccccc34)C[C@@H]2CC[C@@H]1O.COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ccc(F)nc3)c3ccccc34)C[C@@H]2CC[C@@H]1O.COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ccc(Oc5ccccc5)cc3)c3ccccc34)C[C@@H]2CC[C@@H]1O.

What is the InChIKey of methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate?

The InChIKey is JQMZKAPKBJUMQB-IXZDYJAASA-N. The full InChI is InChI=1S/C33H34N2O5.C28H29F3N2O4.C26H28FN3O4/c1-39-31(37)30-25-19-29-33(17-18-34(29)20-21(25)11-16-28(30)36)26-9-5-6-10-27(26)35(32(33)38)22-12-14-24(15-13-22)40-23-7-3-2-4-8-23;1-37-25(35)24-19-14-23-27(12-13-32(23)15-16(19)6-11-22(24)34)20-4-2-3-5-21(20)33(26(27)36)18-9-7-17(8-10-18)28(29,30)31;1-34-24(32)23-17-12-21-26(10-11-29(21)14-15(17)6-8-20(23)31)18-4-2-3-5-19(18)30(25(26)33)16-7-9-22(27)28-13-16/h2-10,12-15,21,25,28-30,36H,11,16-20H2,1H3;2-5,7-10,16,19,22-24,34H,6,11-15H2,1H3;2-5,7,9,13,15,17,20-21,23,31H,6,8,10-12,14H2,1H3/t21-,25-,28-,29-,30+,33-;16-,19-,22-,23-,24+,27-;15-,17-,20-,21-,23+,26-/m000/s1.

What are the key properties of methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate?

methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate has a molecular weight of 1518.71 g/mol, XLogP of 12.12, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5aR,8S,9R,9aS,10aS)-1'-(6-fluoro-3-pyridinyl)-8-hydroxy-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-(4-phenoxyphenyl)spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate;methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-2'-oxo-1'-[4-(trifluoromethyl)phenyl]spiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate is sourced from PubChem (CID 163687968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).