(3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C46H52F3N9O5 — CID 170728264

About (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170728264) has the molecular formula C46H52F3N9O5 and a molecular weight of 867.97 g/mol. Its IUPAC name is (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 170728264
• Molecular Formula: C46H52F3N9O5
• Molecular Weight: 867.97 g/mol
• Exact Mass: 867.40
• IUPAC Name: (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CCC4(CCC(CN5CCC6(CC5)COc5c6ccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)CO4)CC3)nn2)N1CC(F)(F)F
• InChI: InChI=1S/C46H52F3N9O5/c1-27-20-31-29(3-5-35-32(31)21-50-52-35)40(58(27)25-46(47,48)49)36-6-8-38(54-53-36)56-18-14-45(15-19-56)11-10-28(24-63-45)22-55-16-12-44(13-17-55)26-62-41-33-23-57(37-7-9-39(59)51-42(37)60)43(61)30(33)2-4-34(41)44/h2-6,8,21,27-28,37,40H,7,9-20,22-26H2,1H3,(H,50,52)(H,51,59,60)/t27-,28?,37+,40+/m1/s1
• InChIKey: OBAIUTVQHIAHJO-MIYGUWGCSA-N
• XLogP: 5.20
• TPSA: 149.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.97
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170728264) is (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CCC4(CCC(CN5CCC6(CC5)COc5c6ccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)CO4)CC3)nn2)N1CC(F)(F)F.

What is the InChIKey of (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is OBAIUTVQHIAHJO-MIYGUWGCSA-N. The full InChI is InChI=1S/C46H52F3N9O5/c1-27-20-31-29(3-5-35-32(31)21-50-52-35)40(58(27)25-46(47,48)49)36-6-8-38(54-53-36)56-18-14-45(15-19-56)11-10-28(24-63-45)22-55-16-12-44(13-17-55)26-62-41-33-23-57(37-7-9-39(59)51-42(37)60)43(61)30(33)2-4-34(41)44/h2-6,8,21,27-28,37,40H,7,9-20,22-26H2,1H3,(H,50,52)(H,51,59,60)/t27-,28?,37+,40+/m1/s1.

What are the key properties of (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

(3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 867.97 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).