(3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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

C47H49N5O6 — CID 170727232

About (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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

(3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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 170727232) has the molecular formula C47H49N5O6 and a molecular weight of 779.94 g/mol. Its IUPAC name is (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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: (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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: 170727232
• Molecular Formula: C47H49N5O6
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.37
• IUPAC Name: (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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: O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OC[C@@H]2CN(CC3COC5(C3)CN(c3ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc3)C5)CCN42)C(=O)N1
• InChI: InChI=1S/C47H49N5O6/c53-36-11-13-38-32(18-36)8-12-37(30-4-2-1-3-5-30)44(38)31-6-9-34(10-7-31)50-27-47(28-50)21-29(25-58-47)22-49-16-17-51-35(24-49)26-57-42-20-39-33(19-41(42)51)23-52(46(39)56)40-14-15-43(54)48-45(40)55/h1-7,9-11,13,18-20,29,35,37,40,44,53H,8,12,14-17,21-28H2,(H,48,54,55)/t29?,35-,37+,40-,44-/m0/s1
• InChIKey: CNEDTGZOLSMSSR-UQDBSMNMSA-N
• XLogP: 5.19
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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 (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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 170727232) is (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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 (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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 (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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 O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OC[C@@H]2CN(CC3COC5(C3)CN(c3ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc3)C5)CCN42)C(=O)N1.

What is the InChIKey of (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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 CNEDTGZOLSMSSR-UQDBSMNMSA-N. The full InChI is InChI=1S/C47H49N5O6/c53-36-11-13-38-32(18-36)8-12-37(30-4-2-1-3-5-30)44(38)31-6-9-34(10-7-31)50-27-47(28-50)21-29(25-58-47)22-49-16-17-51-35(24-49)26-57-42-20-39-33(19-41(42)51)23-52(46(39)56)40-14-15-43(54)48-45(40)55/h1-7,9-11,13,18-20,29,35,37,40,44,53H,8,12,14-17,21-28H2,(H,48,54,55)/t29?,35-,37+,40-,44-/m0/s1.

What are the key properties of (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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?

(3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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 779.94 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-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 170727232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).