3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C48H56FN9O4 — CID 170728162

About 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170728162) has the molecular formula C48H56FN9O4 and a molecular weight of 842.03 g/mol. Its IUPAC name is 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
• PubChem CID: 170728162
• Molecular Formula: C48H56FN9O4
• Molecular Weight: 842.03 g/mol
• Exact Mass: 841.44
• IUPAC Name: 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1[C@@H]2COc3c(ccc4c3CN(C3CCC(=O)NC3=O)C4=O)N2CCN1CC1CCC2(CC1)CN(c1ccc([C@@H]3c4ccc5[nH]ncc5c4C[C@@H](C)N3CC3(F)CC3)nc1)C2
• InChI: InChI=1S/C48H56FN9O4/c1-28-19-34-32(4-7-37-35(34)21-51-53-37)43(58(28)27-48(49)15-16-48)38-6-3-31(20-50-38)55-25-47(26-55)13-11-30(12-14-47)22-54-17-18-56-39-8-5-33-36(44(39)62-24-41(56)29(54)2)23-57(46(33)61)40-9-10-42(59)52-45(40)60/h3-8,20-21,28-30,40-41,43H,9-19,22-27H2,1-2H3,(H,51,53)(H,52,59,60)/t28-,29-,40?,41+,43+/m1/s1
• InChIKey: CCKGAZIAHCAVEU-RWWYQKHNSA-N
• XLogP: 5.53
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.03
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The IUPAC name of 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170728162) is 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is C[C@@H]1[C@@H]2COc3c(ccc4c3CN(C3CCC(=O)NC3=O)C4=O)N2CCN1CC1CCC2(CC1)CN(c1ccc([C@@H]3c4ccc5[nH]ncc5c4C[C@@H](C)N3CC3(F)CC3)nc1)C2.

What is the InChIKey of 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The InChIKey is CCKGAZIAHCAVEU-RWWYQKHNSA-N. The full InChI is InChI=1S/C48H56FN9O4/c1-28-19-34-32(4-7-37-35(34)21-51-53-37)43(58(28)27-48(49)15-16-48)38-6-3-31(20-50-38)55-25-47(26-55)13-11-30(12-14-47)22-54-17-18-56-39-8-5-33-36(44(39)62-24-41(56)29(54)2)23-57(46(33)61)40-9-10-42(59)52-45(40)60/h3-8,20-21,28-30,40-41,43H,9-19,22-27H2,1-2H3,(H,51,53)(H,52,59,60)/t28-,29-,40?,41+,43+/m1/s1.

What are the key properties of 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione has a molecular weight of 842.03 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,7R)-5-[[2-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).