6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C44H45F2N7O5 — CID 164922969

About 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164922969) has the molecular formula C44H45F2N7O5 and a molecular weight of 789.88 g/mol. Its IUPAC name is 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 164922969
• Molecular Formula: C44H45F2N7O5
• Molecular Weight: 789.88 g/mol
• Exact Mass: 789.35
• IUPAC Name: 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(N3CCC4(CC3)CN(C(=O)CN3Cc5cc6c(cc5C3)C(=O)N(C3CCC(=O)NC3=O)C6=O)C4)cc2)N1CC(F)F
• InChI: InChI=1S/C44H45F2N7O5/c1-25-16-31-30-4-2-3-5-34(30)47-39(31)40(52(25)21-36(45)46)26-6-8-29(9-7-26)50-14-12-44(13-15-50)23-51(24-44)38(55)22-49-19-27-17-32-33(18-28(27)20-49)43(58)53(42(32)57)35-10-11-37(54)48-41(35)56/h2-9,17-18,25,35-36,40,47H,10-16,19-24H2,1H3,(H,48,54,56)/t25-,35?,40?/m1/s1
• InChIKey: BVMJXCYEQLWPQJ-OBZOBWJISA-N
• XLogP: 4.61
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164922969) is 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is C[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(N3CCC4(CC3)CN(C(=O)CN3Cc5cc6c(cc5C3)C(=O)N(C3CCC(=O)NC3=O)C6=O)C4)cc2)N1CC(F)F.

What is the InChIKey of 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is BVMJXCYEQLWPQJ-OBZOBWJISA-N. The full InChI is InChI=1S/C44H45F2N7O5/c1-25-16-31-30-4-2-3-5-34(30)47-39(31)40(52(25)21-36(45)46)26-6-8-29(9-7-26)50-14-12-44(13-15-50)23-51(24-44)38(55)22-49-19-27-17-32-33(18-28(27)20-49)43(58)53(42(32)57)35-10-11-37(54)48-41(35)56/h2-9,17-18,25,35-36,40,47H,10-16,19-24H2,1H3,(H,48,54,56)/t25-,35?,40?/m1/s1.

What are the key properties of 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 789.88 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164922969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).