3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione

C46H52F2N8O4 — CID 170727684

IUPAC3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CCC5(CC3)COc3cc6c(cc35)CN(C3CCC(=O)NC3=O)C6=O)C4)nc2)N1CC(F)F
InChIInChI=1S/C46H52F2N8O4/c1-27-16-33-31-4-2-3-5-35(31)51-40(33)41(55(27)25-38(47)48)30-21-49-44(50-22-30)54-14-8-45(9-15-54)19-28(20-45)23-53-12-10-46(11-13-53)26-60-37-18-32-29(17-34(37)46)24-56(43(32)59)36-6-7-39(57)52-42(36)58/h2-5,17-18,21-22,27-28,36,38,41,51H,6-16,19-20,23-26H2,1H3,(H,52,57,58)/t27-,36?,41-/m1/s1
InChIKeyGFGSZBOJJDURGX-BNTARQHMSA-N
MW818.97 g/mol
LogP5.74
Rot. Bonds7

About 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione

3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione (PubChem CID 170727684) has the molecular formula C46H52F2N8O4 and a molecular weight of 818.97 g/mol. Its IUPAC name is 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
PubChem CID170727684
Molecular FormulaC46H52F2N8O4
Molecular Weight818.97 g/mol
Exact Mass818.41
IUPAC Name3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CCC5(CC3)COc3cc6c(cc35)CN(C3CCC(=O)NC3=O)C6=O)C4)nc2)N1CC(F)F
InChIInChI=1S/C46H52F2N8O4/c1-27-16-33-31-4-2-3-5-35(31)51-40(33)41(55(27)25-38(47)48)30-21-49-44(50-22-30)54-14-8-45(9-15-54)19-28(20-45)23-53-12-10-46(11-13-53)26-60-37-18-32-29(17-34(37)46)24-56(43(32)59)36-6-7-39(57)52-42(36)58/h2-5,17-18,21-22,27-28,36,38,41,51H,6-16,19-20,23-26H2,1H3,(H,52,57,58)/t27-,36?,41-/m1/s1
InChIKeyGFGSZBOJJDURGX-BNTARQHMSA-N
XLogP5.74
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.97
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione (CID 170727684) is 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CCC5(CC3)COc3cc6c(cc35)CN(C3CCC(=O)NC3=O)C6=O)C4)nc2)N1CC(F)F.
What is the InChIKey of 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?
The InChIKey is GFGSZBOJJDURGX-BNTARQHMSA-N. The full InChI is InChI=1S/C46H52F2N8O4/c1-27-16-33-31-4-2-3-5-35(31)51-40(33)41(55(27)25-38(47)48)30-21-49-44(50-22-30)54-14-8-45(9-15-54)19-28(20-45)23-53-12-10-46(11-13-53)26-60-37-18-32-29(17-34(37)46)24-56(43(32)59)36-6-7-39(57)52-42(36)58/h2-5,17-18,21-22,27-28,36,38,41,51H,6-16,19-20,23-26H2,1H3,(H,52,57,58)/t27-,36?,41-/m1/s1.
What are the key properties of 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?
3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione has a molecular weight of 818.97 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[[7-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).