3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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

C43H47N5O6 — CID 170729856

About 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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

3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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 170729856) has the molecular formula C43H47N5O6 and a molecular weight of 729.88 g/mol. Its IUPAC name is 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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: 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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: 170729856
• Molecular Formula: C43H47N5O6
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.35
• IUPAC Name: 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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: C/C=C/[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(C(=O)N3CCN4c5ccc6c(c5OC[C@H]4C3)CN(C3CCC(=O)NC3=O)C6=O)CC2)cc1
• InChI: InChI=1S/C43H47N5O6/c1-2-3-26-4-5-29-22-32(49)10-11-33(29)39(26)27-6-8-30(9-7-27)45-18-16-28(17-19-45)42(52)46-20-21-47-31(23-46)25-54-40-35-24-48(37-14-15-38(50)44-41(37)51)43(53)34(35)12-13-36(40)47/h2-3,6-13,22,26,28,31,37,39,49H,4-5,14-21,23-25H2,1H3,(H,44,50,51)/b3-2+/t26-,31+,37?,39+/m0/s1
• InChIKey: LJLXPFSOPMXPJK-PYGHFSIASA-N
• XLogP: 4.75
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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 170729856) is 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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 C/C=C/[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(C(=O)N3CCN4c5ccc6c(c5OC[C@H]4C3)CN(C3CCC(=O)NC3=O)C6=O)CC2)cc1.

What is the InChIKey of 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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 LJLXPFSOPMXPJK-PYGHFSIASA-N. The full InChI is InChI=1S/C43H47N5O6/c1-2-3-26-4-5-29-22-32(49)10-11-33(29)39(26)27-6-8-30(9-7-27)45-18-16-28(17-19-45)42(52)46-20-21-47-31(23-46)25-54-40-35-24-48(37-14-15-38(50)44-41(37)51)43(53)34(35)12-13-36(40)47/h2-3,6-13,22,26,28,31,37,39,49H,4-5,14-21,23-25H2,1H3,(H,44,50,51)/b3-2+/t26-,31+,37?,39+/m0/s1.

What are the key properties of 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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?

3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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 729.88 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-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 170729856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).