(5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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

C47H50N4O7 — CID 170729063

About (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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

(5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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 170729063) has the molecular formula C47H50N4O7 and a molecular weight of 782.94 g/mol. Its IUPAC name is (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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: (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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: 170729063
• Molecular Formula: C47H50N4O7
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.37
• IUPAC Name: (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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: CCC(=O)N1CCN2c3ccc4c(c3OCC2C1)CN(C1CCC(=O)NC1=O)C4=O.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OC2CCC2)cc1
• InChI: InChI=1S/C26H26O2.C21H24N4O5/c27-21-12-16-25-20(17-21)11-15-24(18-5-2-1-3-6-18)26(25)19-9-13-23(14-10-19)28-22-7-4-8-22;1-2-18(27)23-7-8-24-12(9-23)11-30-19-14-10-25(16-5-6-17(26)22-20(16)28)21(29)13(14)3-4-15(19)24/h1-3,5-6,9-10,12-14,16-17,22,24,26-27H,4,7-8,11,15H2;3-4,12,16H,2,5-11H2,1H3,(H,22,26,28)/t24-,26+;/m1./s1
• InChIKey: PVQMCGVTPBENET-OTTABGKNSA-N
• XLogP: 6.45
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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 (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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 170729063) is (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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 (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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 (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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 CCC(=O)N1CCN2c3ccc4c(c3OCC2C1)CN(C1CCC(=O)NC1=O)C4=O.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OC2CCC2)cc1.

What is the InChIKey of (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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 PVQMCGVTPBENET-OTTABGKNSA-N. The full InChI is InChI=1S/C26H26O2.C21H24N4O5/c27-21-12-16-25-20(17-21)11-15-24(18-5-2-1-3-6-18)26(25)19-9-13-23(14-10-19)28-22-7-4-8-22;1-2-18(27)23-7-8-24-12(9-23)11-30-19-14-10-25(16-5-6-17(26)22-20(16)28)21(29)13(14)3-4-15(19)24/h1-3,5-6,9-10,12-14,16-17,22,24,26-27H,4,7-8,11,15H2;3-4,12,16H,2,5-11H2,1H3,(H,22,26,28)/t24-,26+;/m1./s1.

What are the key properties of (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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?

(5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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 782.94 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-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 170729063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).