3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C45H49F4N7O4 — CID 164923042

About 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164923042) has the molecular formula C45H49F4N7O4 and a molecular weight of 827.92 g/mol. Its IUPAC name is 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164923042
• Molecular Formula: C45H49F4N7O4
• Molecular Weight: 827.92 g/mol
• Exact Mass: 827.38
• IUPAC Name: 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CC2c3ccccc3NC2(C)[C@@H](c2c(F)cc(N3CC4(CCCN(CC(=O)N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)C4)C3)cc2F)N1CC(F)F
• InChI: InChI=1S/C45H49F4N7O4/c1-25-12-32-30-6-3-4-7-35(30)51-44(32,2)41(55(25)20-37(48)49)40-33(46)15-29(16-34(40)47)54-23-45(24-54)10-5-11-52(22-45)21-39(58)53-17-26-13-28-19-56(36-8-9-38(57)50-42(36)59)43(60)31(28)14-27(26)18-53/h3-4,6-7,13-16,25,32,36-37,41,51H,5,8-12,17-24H2,1-2H3,(H,50,57,59)/t25-,32?,36?,41-,44?/m1/s1
• InChIKey: NXFFOFADYKVDSL-RYSMKCFGSA-N
• XLogP: 5.54
• TPSA: 108.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.92
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 164923042) is 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-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-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CC2c3ccccc3NC2(C)[C@@H](c2c(F)cc(N3CC4(CCCN(CC(=O)N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)C4)C3)cc2F)N1CC(F)F.

What is the InChIKey of 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NXFFOFADYKVDSL-RYSMKCFGSA-N. The full InChI is InChI=1S/C45H49F4N7O4/c1-25-12-32-30-6-3-4-7-35(30)51-44(32,2)41(55(25)20-37(48)49)40-33(46)15-29(16-34(40)47)54-23-45(24-54)10-5-11-52(22-45)21-39(58)53-17-26-13-28-19-56(36-8-9-38(57)50-42(36)59)43(60)31(28)14-27(26)18-53/h3-4,6-7,13-16,25,32,36-37,41,51H,5,8-12,17-24H2,1-2H3,(H,50,57,59)/t25-,32?,36?,41-,44?/m1/s1.

What are the key properties of 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 827.92 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3,9a-dimethyl-3,4,4a,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164923042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).