5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one

C50H59N4O5P — CID 170729022

About 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one

5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one (PubChem CID 170729022) has the molecular formula C50H59N4O5P and a molecular weight of 827.02 g/mol. Its IUPAC name is 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one.

Molecular Properties

• Compound Name: 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one
• PubChem CID: 170729022
• Molecular Formula: C50H59N4O5P
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.42
• IUPAC Name: 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one
• SMILES: C=C1CC[C@H](C)C(=O)N1.COc1cc(N2CCC(CN3CCN4c5ccc6c(c5OCC4C3)CCC6=O)CC2)c(P)cc1C1c2ccc(O)cc2CCC1c1ccccc1
• InChI: InChI=1S/C43H48N3O4P.C7H11NO/c1-49-40-23-38(41(51)22-36(40)42-32(28-5-3-2-4-6-28)9-7-29-21-31(47)8-10-33(29)42)45-17-15-27(16-18-45)24-44-19-20-46-30(25-44)26-50-43-35-12-14-39(48)34(35)11-13-37(43)46;1-5-3-4-6(2)8-7(5)9/h2-6,8,10-11,13,21-23,27,30,32,42,47H,7,9,12,14-20,24-26,51H2,1H3;5H,2-4H2,1H3,(H,8,9)/t;5-/m.0/s1
• InChIKey: BXPLPYYNYJJRER-ZSCHJXSPSA-N
• XLogP: 7.74
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one?

The IUPAC name of 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one (CID 170729022) is 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one.

What is the SMILES notation for 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one?

The canonical SMILES for 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one is C=C1CC[C@H](C)C(=O)N1.COc1cc(N2CCC(CN3CCN4c5ccc6c(c5OCC4C3)CCC6=O)CC2)c(P)cc1C1c2ccc(O)cc2CCC1c1ccccc1.

What is the InChIKey of 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one?

The InChIKey is BXPLPYYNYJJRER-ZSCHJXSPSA-N. The full InChI is InChI=1S/C43H48N3O4P.C7H11NO/c1-49-40-23-38(41(51)22-36(40)42-32(28-5-3-2-4-6-28)9-7-29-21-31(47)8-10-33(29)42)45-17-15-27(16-18-45)24-44-19-20-46-30(25-44)26-50-43-35-12-14-39(48)34(35)11-13-37(43)46;1-5-3-4-6(2)8-7(5)9/h2-6,8,10-11,13,21-23,27,30,32,42,47H,7,9,12,14-20,24-26,51H2,1H3;5H,2-4H2,1H3,(H,8,9)/t;5-/m.0/s1.

What are the key properties of 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one?

5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one has a molecular weight of 827.02 g/mol, XLogP of 7.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxy-2-phosphanylphenyl]piperidin-4-yl]methyl]-9-oxa-2,5-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;(3S)-3-methyl-6-methylidenepiperidin-2-one is sourced from PubChem (CID 170729022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).