3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C46H52F4N8O5 — CID 164922952

About 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164922952) has the molecular formula C46H52F4N8O5 and a molecular weight of 872.96 g/mol. Its IUPAC name is 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164922952
• Molecular Formula: C46H52F4N8O5
• Molecular Weight: 872.96 g/mol
• Exact Mass: 872.40
• IUPAC Name: 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1c2c(cc3c1CN(C1CCC(=O)NC1=O)C3O)CN(CC(=O)N1CCC3(CC1)CCN(c1cc(F)c([C@@H]4c5ccc6[nH]ncc6c5C[C@@H](C)N4CC(F)F)c(F)c1)CC3)C2
• InChI: InChI=1S/C46H52F4N8O5/c1-25-15-29-28(3-4-36-31(29)19-51-53-36)42(57(25)23-38(49)50)41-34(47)17-27(18-35(41)48)55-11-7-46(8-12-55)9-13-56(14-10-46)40(60)24-54-20-26-16-30-33(43(63-2)32(26)21-54)22-58(45(30)62)37-5-6-39(59)52-44(37)61/h3-4,16-19,25,37-38,42,45,62H,5-15,20-24H2,1-2H3,(H,51,53)(H,52,59,61)/t25-,37?,42+,45?/m1/s1
• InChIKey: WWICVLGLKJGFAP-NLDREAKFSA-N
• XLogP: 5.29
• TPSA: 137.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.96
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 164922952) is 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is COc1c2c(cc3c1CN(C1CCC(=O)NC1=O)C3O)CN(CC(=O)N1CCC3(CC1)CCN(c1cc(F)c([C@@H]4c5ccc6[nH]ncc6c5C[C@@H](C)N4CC(F)F)c(F)c1)CC3)C2.

What is the InChIKey of 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WWICVLGLKJGFAP-NLDREAKFSA-N. The full InChI is InChI=1S/C46H52F4N8O5/c1-25-15-29-28(3-4-36-31(29)19-51-53-36)42(57(25)23-38(49)50)41-34(47)17-27(18-35(41)48)55-11-7-46(8-12-55)9-13-56(14-10-46)40(60)24-54-20-26-16-30-33(43(63-2)32(26)21-54)22-58(45(30)62)37-5-6-39(59)52-44(37)61/h3-4,16-19,25,37-38,42,45,62H,5-15,20-24H2,1-2H3,(H,51,53)(H,52,59,61)/t25-,37?,42+,45?/m1/s1.

What are the key properties of 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 872.96 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164922952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).