3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C45H47F4N7O4 — CID 171720064

About 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171720064) has the molecular formula C45H47F4N7O4 and a molecular weight of 825.91 g/mol. Its IUPAC name is 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171720064
• Molecular Formula: C45H47F4N7O4
• Molecular Weight: 825.91 g/mol
• Exact Mass: 825.36
• IUPAC Name: 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC4(CCN(C(=O)CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)C4)CC3)cc2F)N1CC(F)F
• InChI: InChI=1S/C45H47F4N7O4/c1-25-14-32-30-4-2-3-5-35(30)50-41(32)42(55(25)22-37(48)49)40-33(46)17-29(18-34(40)47)53-11-8-45(9-12-53)10-13-54(24-45)39(58)23-52-19-26-15-28-21-56(36-6-7-38(57)51-43(36)59)44(60)31(28)16-27(26)20-52/h2-5,15-18,25,36-37,42,50H,6-14,19-24H2,1H3,(H,51,57,59)/t25-,36?,42-/m1/s1
• InChIKey: QYWWOOYGEOLGNJ-GVFWYEFESA-N
• XLogP: 5.64
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.91
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 171720064) is 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC4(CCN(C(=O)CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)C4)CC3)cc2F)N1CC(F)F.

What is the InChIKey of 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QYWWOOYGEOLGNJ-GVFWYEFESA-N. The full InChI is InChI=1S/C45H47F4N7O4/c1-25-14-32-30-4-2-3-5-35(30)50-41(32)42(55(25)22-37(48)49)40-33(46)17-29(18-34(40)47)53-11-8-45(9-12-53)10-13-54(24-45)39(58)23-52-19-26-15-28-21-56(36-6-7-38(57)51-43(36)59)44(60)31(28)16-27(26)20-52/h2-5,15-18,25,36-37,42,50H,6-14,19-24H2,1H3,(H,51,57,59)/t25-,36?,42-/m1/s1.

What are the key properties of 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 825.91 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[8-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171720064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).