(3S)-3-[1'-[[9-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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 169202878

About (3S)-3-[1'-[[9-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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 169202878) has the molecular formula C46H52F3N9O5 and a molecular weight of 867.97 g/mol. Its IUPAC name is (3S)-3-[1'-[[9-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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: 169202878
• Molecular Formula: C46H52F3N9O5
• Molecular Weight: 867.97 g/mol
• Exact Mass: 867.40
• IUPAC Name: (3S)-3-[1'-[[9-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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](c2cnc(N3CCC4(CCC(CN5CCC6(CC5)COc5c6ccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)CO4)CC3)nc2)N1CC(F)(F)F
• InChI: InChI=1S/C46H52F3N9O5/c1-27-18-32-30(3-5-36-33(32)21-52-54-36)39(58(27)25-46(47,48)49)29-19-50-43(51-20-29)56-16-12-45(13-17-56)9-8-28(24-63-45)22-55-14-10-44(11-15-55)26-62-40-34-23-57(37-6-7-38(59)53-41(37)60)42(61)31(34)2-4-35(40)44/h2-5,19-21,27-28,37,39H,6-18,22-26H2,1H3,(H,52,54)(H,53,59,60)/t27-,28?,37+,39-/m1/s1
• InChIKey: KLKYLVKOWGEPCN-QPMQDOPTSA-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-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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 169202878) is (3S)-3-[1'-[[9-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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](c2cnc(N3CCC4(CCC(CN5CCC6(CC5)COc5c6ccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)CO4)CC3)nc2)N1CC(F)(F)F.

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

What are the key properties of (3S)-3-[1'-[[9-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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-[5-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrimidin-2-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 169202878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).