N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide

C43H48F4N6O5 — CID 164923559

About N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide

N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide (PubChem CID 164923559) has the molecular formula C43H48F4N6O5 and a molecular weight of 804.89 g/mol. Its IUPAC name is N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

Molecular Properties

• Compound Name: N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
• PubChem CID: 164923559
• Molecular Formula: C43H48F4N6O5
• Molecular Weight: 804.89 g/mol
• Exact Mass: 804.36
• IUPAC Name: N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
• SMILES: Cc1cc2c(cc1CN(C=O)C1CCC(=O)NC1=O)CN(C(=O)CN1CC3(CCN(c4cc(F)c(C5c6ccc(O)cc6C[C@@H](C)N5CC(F)F)c(F)c4)CC3)C1)C2
• InChI: InChI=1S/C43H48F4N6O5/c1-25-11-29-18-51(19-30(29)13-28(25)17-52(24-54)36-5-6-38(56)48-42(36)58)39(57)21-49-22-43(23-49)7-9-50(10-8-43)31-15-34(44)40(35(45)16-31)41-33-4-3-32(55)14-27(33)12-26(2)53(41)20-37(46)47/h3-4,11,13-16,24,26,36-37,41,55H,5-10,12,17-23H2,1-2H3,(H,48,56,58)/t26-,36?,41?/m1/s1
• InChIKey: QABRRLQVUGQLDT-ACERAIIHSA-N
• XLogP: 4.79
• TPSA: 116.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.89
LogP ≤ 5	4.79
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The IUPAC name of N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide (CID 164923559) is N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

What is the SMILES notation for N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The canonical SMILES for N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide is Cc1cc2c(cc1CN(C=O)C1CCC(=O)NC1=O)CN(C(=O)CN1CC3(CCN(c4cc(F)c(C5c6ccc(O)cc6C[C@@H](C)N5CC(F)F)c(F)c4)CC3)C1)C2.

What is the InChIKey of N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The InChIKey is QABRRLQVUGQLDT-ACERAIIHSA-N. The full InChI is InChI=1S/C43H48F4N6O5/c1-25-11-29-18-51(19-30(29)13-28(25)17-52(24-54)36-5-6-38(56)48-42(36)58)39(57)21-49-22-43(23-49)7-9-50(10-8-43)31-15-34(44)40(35(45)16-31)41-33-4-3-32(55)14-27(33)12-26(2)53(41)20-37(46)47/h3-4,11,13-16,24,26,36-37,41,55H,5-10,12,17-23H2,1-2H3,(H,48,56,58)/t26-,36?,41?/m1/s1.

What are the key properties of N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide has a molecular weight of 804.89 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[7-[4-[(3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetyl]-6-methyl-1,3-dihydroisoindol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide is sourced from PubChem (CID 164923559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).