3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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

C47H55F3N8O4 — CID 170728044

About 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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

3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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 170728044) has the molecular formula C47H55F3N8O4 and a molecular weight of 853.00 g/mol. Its IUPAC name is 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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: 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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: 170728044
• Molecular Formula: C47H55F3N8O4
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.43
• IUPAC Name: 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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)ccc2c1CC(C)N(CC(F)(F)F)[C@@H]2c1ccc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OC[C@@H]4C2)C(=O)N(C2CCC(=O)NC2=O)C6)C3)cn1
• InChI: InChI=1S/C47H55F3N8O4/c1-4-33-36-17-28(2)58(27-47(48,49)50)43(34(36)6-8-37(33)51-3)38-7-5-31(22-52-38)55-13-11-46(12-14-55)20-29(21-46)23-54-15-16-56-32(25-54)26-62-41-19-35-30(18-40(41)56)24-57(45(35)61)39-9-10-42(59)53-44(39)60/h4-8,18-19,22,28-29,32,39,43,51H,1,9-17,20-21,23-27H2,2-3H3,(H,53,59,60)/t28?,32-,39?,43-/m0/s1
• InChIKey: HDFNOTOXEDJQLJ-HAOZJFIZSA-N
• XLogP: 6.01
• TPSA: 113.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	6.01
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-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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 170728044) is 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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)ccc2c1CC(C)N(CC(F)(F)F)[C@@H]2c1ccc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OC[C@@H]4C2)C(=O)N(C2CCC(=O)NC2=O)C6)C3)cn1.

What is the InChIKey of 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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 HDFNOTOXEDJQLJ-HAOZJFIZSA-N. The full InChI is InChI=1S/C47H55F3N8O4/c1-4-33-36-17-28(2)58(27-47(48,49)50)43(34(36)6-8-37(33)51-3)38-7-5-31(22-52-38)55-13-11-46(12-14-55)20-29(21-46)23-54-15-16-56-32(25-54)26-62-41-19-35-30(18-40(41)56)24-57(45(35)61)39-9-10-42(59)53-44(39)60/h4-8,18-19,22,28-29,32,39,43,51H,1,9-17,20-21,23-27H2,2-3H3,(H,53,59,60)/t28?,32-,39?,43-/m0/s1.

What are the key properties of 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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?

3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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 853.00 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-5-[[7-[6-[(1S)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-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 170728044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).