(3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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

C43H47F3N8O4 — CID 170727758

IUPAC(3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCC(CN4CCN5c6ccc7c(c6OC[C@@H]5C4)CN([C@@H]4CCC(=O)NC4=O)C7=O)CC3)cn2)N1CC(F)(F)F
InChIInChI=1S/C43H47F3N8O4/c1-25-18-31-29-4-2-3-5-33(29)48-38(31)39(54(25)24-43(44,45)46)34-8-6-27(19-47-34)51-14-12-26(13-15-51)20-50-16-17-52-28(21-50)23-58-40-32-22-53(36-10-11-37(55)49-41(36)56)42(57)30(32)7-9-35(40)52/h2-9,19,25-26,28,36,39,48H,10-18,20-24H2,1H3,(H,49,55,56)/t25-,28-,36+,39-/m0/s1
InChIKeyHAYVMVVVUBVUSG-LGMVKUESSA-N
MW796.90 g/mol
LogP5.02
Rot. Bonds6

About (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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

(3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 170727758) has the molecular formula C43H47F3N8O4 and a molecular weight of 796.90 g/mol. Its IUPAC name is (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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(3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 CID170727758
Molecular FormulaC43H47F3N8O4
Molecular Weight796.90 g/mol
Exact Mass796.37
IUPAC Name(3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCC(CN4CCN5c6ccc7c(c6OC[C@@H]5C4)CN([C@@H]4CCC(=O)NC4=O)C7=O)CC3)cn2)N1CC(F)(F)F
InChIInChI=1S/C43H47F3N8O4/c1-25-18-31-29-4-2-3-5-33(29)48-38(31)39(54(25)24-43(44,45)46)34-8-6-27(19-47-34)51-14-12-26(13-15-51)20-50-16-17-52-28(21-50)23-58-40-32-22-53(36-10-11-37(55)49-41(36)56)42(57)30(32)7-9-35(40)52/h2-9,19,25-26,28,36,39,48H,10-18,20-24H2,1H3,(H,49,55,56)/t25-,28-,36+,39-/m0/s1
InChIKeyHAYVMVVVUBVUSG-LGMVKUESSA-N
XLogP5.02
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 170727758) is (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCC(CN4CCN5c6ccc7c(c6OC[C@@H]5C4)CN([C@@H]4CCC(=O)NC4=O)C7=O)CC3)cn2)N1CC(F)(F)F.
What is the InChIKey of (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 HAYVMVVVUBVUSG-LGMVKUESSA-N. The full InChI is InChI=1S/C43H47F3N8O4/c1-25-18-31-29-4-2-3-5-33(29)48-38(31)39(54(25)24-43(44,45)46)34-8-6-27(19-47-34)51-14-12-26(13-15-51)20-50-16-17-52-28(21-50)23-58-40-32-22-53(36-10-11-37(55)49-41(36)56)42(57)30(32)7-9-35(40)52/h2-9,19,25-26,28,36,39,48H,10-18,20-24H2,1H3,(H,49,55,56)/t25-,28-,36+,39-/m0/s1.
What are the key properties of (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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?
(3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 796.90 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(7S)-5-[[1-[6-[(1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]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 170727758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).