3-[(7S)-5-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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

C47H56F2N8O4 — CID 170728265

About 3-[(7S)-5-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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 170728265) has the molecular formula C47H56F2N8O4 and a molecular weight of 835.01 g/mol. Its IUPAC name is 3-[(7S)-5-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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: 170728265
• Molecular Formula: C47H56F2N8O4
• Molecular Weight: 835.01 g/mol
• Exact Mass: 834.44
• IUPAC Name: 3-[(7S)-5-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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)[C@@H]2c1ccc(N2CC3(CCC(CN4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=O)N(C4CCC(=O)NC4=O)C7)CC3)C2)cn1
• InChI: InChI=1S/C47H56F2N8O4/c1-4-33-36-17-28(2)56(24-42(48)49)44(34(36)6-8-37(33)50-3)38-7-5-31(20-51-38)54-26-47(27-54)13-11-29(12-14-47)21-53-15-16-55-32(23-53)25-61-41-19-35-30(18-40(41)55)22-57(46(35)60)39-9-10-43(58)52-45(39)59/h4-8,18-20,28-29,32,39,42,44,50H,1,9-17,21-27H2,2-3H3,(H,52,58,59)/t28?,32-,39?,44-/m0/s1
• InChIKey: MDUPKADPVGEQEI-YWLFBDKHSA-N
• XLogP: 5.71
• TPSA: 113.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.01
LogP ≤ 5	5.71
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-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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 170728265) is 3-[(7S)-5-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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)[C@@H]2c1ccc(N2CC3(CCC(CN4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=O)N(C4CCC(=O)NC4=O)C7)CC3)C2)cn1.

What is the InChIKey of 3-[(7S)-5-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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 MDUPKADPVGEQEI-YWLFBDKHSA-N. The full InChI is InChI=1S/C47H56F2N8O4/c1-4-33-36-17-28(2)56(24-42(48)49)44(34(36)6-8-37(33)50-3)38-7-5-31(20-51-38)54-26-47(27-54)13-11-29(12-14-47)21-53-15-16-55-32(23-53)25-61-41-19-35-30(18-40(41)55)22-57(46(35)60)39-9-10-43(58)52-45(39)59/h4-8,18-20,28-29,32,39,42,44,50H,1,9-17,21-27H2,2-3H3,(H,52,58,59)/t28?,32-,39?,44-/m0/s1.

What are the key properties of 3-[(7S)-5-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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 835.01 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-5-[[2-[6-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-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 170728265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).