(3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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

C47H51N7O5 — CID 170729402

About (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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

(3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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 170729402) has the molecular formula C47H51N7O5 and a molecular weight of 793.97 g/mol. Its IUPAC name is (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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: (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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: 170729402
• Molecular Formula: C47H51N7O5
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.40
• IUPAC Name: (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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: O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5CCC6(CC5)CN(c5ncc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cn5)C6)CCN43)C2=O)C(=O)N1
• InChI: InChI=1S/C47H51N7O5/c55-34-7-9-36-31(20-34)6-8-35(30-4-2-1-3-5-30)42(36)32-21-48-46(49-22-32)52-27-47(28-52)16-14-29(15-17-47)23-51-18-19-53-33(24-51)26-59-43-38-25-54(40-12-13-41(56)50-44(40)57)45(58)37(38)10-11-39(43)53/h1-5,7,9-11,20-22,29,33,35,40,42,55H,6,8,12-19,23-28H2,(H,50,56,57)/t33-,35+,40+,42-/m1/s1
• InChIKey: BEWHNYAOLBWYFZ-NKLHMUELSA-N
• XLogP: 5.38
• TPSA: 131.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	5.38
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-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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 (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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 170729402) is (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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 (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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 (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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 O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5CCC6(CC5)CN(c5ncc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cn5)C6)CCN43)C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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 BEWHNYAOLBWYFZ-NKLHMUELSA-N. The full InChI is InChI=1S/C47H51N7O5/c55-34-7-9-36-31(20-34)6-8-35(30-4-2-1-3-5-30)42(36)32-21-48-46(49-22-32)52-27-47(28-52)16-14-29(15-17-47)23-51-18-19-53-33(24-51)26-59-43-38-25-54(40-12-13-41(56)50-44(40)57)45(58)37(38)10-11-39(43)53/h1-5,7,9-11,20-22,29,33,35,40,42,55H,6,8,12-19,23-28H2,(H,50,56,57)/t33-,35+,40+,42-/m1/s1.

What are the key properties of (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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?

(3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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 793.97 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(7R)-5-[[2-[5-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]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 170729402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).