3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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

C45H47N5O6 — CID 170728456

About 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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

3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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 170728456) has the molecular formula C45H47N5O6 and a molecular weight of 753.90 g/mol. Its IUPAC name is 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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: 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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: 170728456
• Molecular Formula: C45H47N5O6
• Molecular Weight: 753.90 g/mol
• Exact Mass: 753.35
• IUPAC Name: 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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=C1CCC(N2Cc3c(ccc4c3OC[C@H]3CN(CC5CCN(c6ccc(C7c8ccc(O)cc8OCC7c7ccccc7)cc6)CC5)CCN43)C2=O)C(=O)N1
• InChI: InChI=1S/C45H47N5O6/c51-33-10-11-35-40(22-33)55-27-37(29-4-2-1-3-5-29)42(35)30-6-8-31(9-7-30)48-18-16-28(17-19-48)23-47-20-21-49-32(24-47)26-56-43-36-25-50(39-14-15-41(52)46-44(39)53)45(54)34(36)12-13-38(43)49/h1-13,22,28,32,37,39,42,51H,14-21,23-27H2,(H,46,52,53)/t32-,37?,39?,42?/m1/s1
• InChIKey: PKHVPEPQVNTSRM-MYEGUQCRSA-N
• XLogP: 5.26
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	5.26
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 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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 170728456) is 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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=C1CCC(N2Cc3c(ccc4c3OC[C@H]3CN(CC5CCN(c6ccc(C7c8ccc(O)cc8OCC7c7ccccc7)cc6)CC5)CCN43)C2=O)C(=O)N1.

What is the InChIKey of 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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 PKHVPEPQVNTSRM-MYEGUQCRSA-N. The full InChI is InChI=1S/C45H47N5O6/c51-33-10-11-35-40(22-33)55-27-37(29-4-2-1-3-5-29)42(35)30-6-8-31(9-7-30)48-18-16-28(17-19-48)23-47-20-21-49-32(24-47)26-56-43-36-25-50(39-14-15-41(52)46-44(39)53)45(54)34(36)12-13-38(43)49/h1-13,22,28,32,37,39,42,51H,14-21,23-27H2,(H,46,52,53)/t32-,37?,39?,42?/m1/s1.

What are the key properties of 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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?

3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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 753.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-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 170728456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).