(3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

C49H59FN8O4 — CID 170728334

About (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

(3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (PubChem CID 170728334) has the molecular formula C49H59FN8O4 and a molecular weight of 843.06 g/mol. Its IUPAC name is (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
• PubChem CID: 170728334
• Molecular Formula: C49H59FN8O4
• Molecular Weight: 843.06 g/mol
• Exact Mass: 842.46
• IUPAC Name: (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
• SMILES: C=Cc1c(NC)ccc2c1C[C@@H](C)N(CC1(F)CC1)C2c1ccc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)N([C@H]2CCC(=O)NC2=O)C6)C3)cn1
• InChI: InChI=1S/C49H59FN8O4/c1-4-35-38-19-30(2)58(29-49(50)11-12-49)45(36(38)6-8-39(35)51-3)40-7-5-33(24-52-40)55-15-13-48(14-16-55)22-31(23-48)25-54-17-18-56-34(27-54)28-62-43-21-37-32(20-42(43)56)26-57(47(37)61)41-9-10-44(59)53-46(41)60/h4-8,20-21,24,30-31,34,41,45,51H,1,9-19,22-23,25-29H2,2-3H3,(H,53,59,60)/t30-,34?,41+,45?/m1/s1
• InChIKey: AREWSGBRNXIZTG-XIIRKDBQSA-N
• XLogP: 5.95
• TPSA: 113.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.06
LogP ≤ 5	5.95
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 (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (CID 170728334) is (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is C=Cc1c(NC)ccc2c1C[C@@H](C)N(CC1(F)CC1)C2c1ccc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)N([C@H]2CCC(=O)NC2=O)C6)C3)cn1.

What is the InChIKey of (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

The InChIKey is AREWSGBRNXIZTG-XIIRKDBQSA-N. The full InChI is InChI=1S/C49H59FN8O4/c1-4-35-38-19-30(2)58(29-49(50)11-12-49)45(36(38)6-8-39(35)51-3)40-7-5-33(24-52-40)55-15-13-48(14-16-55)22-31(23-48)25-54-17-18-56-34(27-54)28-62-43-21-37-32(20-42(43)56)26-57(47(37)61)41-9-10-44(59)53-46(41)60/h4-8,20-21,24,30-31,34,41,45,51H,1,9-19,22-23,25-29H2,2-3H3,(H,53,59,60)/t30-,34?,41+,45?/m1/s1.

What are the key properties of (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

(3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione has a molecular weight of 843.06 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[[7-[6-[(3R)-5-ethenyl-2-[(1-fluorocyclopropyl)methyl]-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).