(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

C43H47F3N8O4 — CID 170727900

IUPAC(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCC(CN4CCN5c6cc7c(cc6OC[C@H]5C4)C(=O)N([C@@H]4CCC(=O)NC4=O)C7)CC3)cn2)N1CC(F)(F)F
InChIInChI=1S/C43H47F3N8O4/c1-25-16-32-30-4-2-3-5-33(30)48-39(32)40(54(25)24-43(44,45)46)34-7-6-28(19-47-34)51-12-10-26(11-13-51)20-50-14-15-52-29(22-50)23-58-37-18-31-27(17-36(37)52)21-53(42(31)57)35-8-9-38(55)49-41(35)56/h2-7,17-19,25-26,29,35,40,48H,8-16,20-24H2,1H3,(H,49,55,56)/t25-,29+,35+,40-/m0/s1
InChIKeySVVDXJZOIJVQTJ-JVSZGHPLSA-N
MW796.90 g/mol
LogP5.02
Rot. Bonds6

About (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (PubChem CID 170727900) has the molecular formula C43H47F3N8O4 and a molecular weight of 796.90 g/mol. Its IUPAC name is (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
PubChem CID170727900
Molecular FormulaC43H47F3N8O4
Molecular Weight796.90 g/mol
Exact Mass796.37
IUPAC Name(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCC(CN4CCN5c6cc7c(cc6OC[C@H]5C4)C(=O)N([C@@H]4CCC(=O)NC4=O)C7)CC3)cn2)N1CC(F)(F)F
InChIInChI=1S/C43H47F3N8O4/c1-25-16-32-30-4-2-3-5-33(30)48-39(32)40(54(25)24-43(44,45)46)34-7-6-28(19-47-34)51-12-10-26(11-13-51)20-50-14-15-52-29(22-50)23-58-37-18-31-27(17-36(37)52)21-53(42(31)57)35-8-9-38(55)49-41(35)56/h2-7,17-19,25-26,29,35,40,48H,8-16,20-24H2,1H3,(H,49,55,56)/t25-,29+,35+,40-/m0/s1
InChIKeySVVDXJZOIJVQTJ-JVSZGHPLSA-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-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (CID 170727900) is (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCC(CN4CCN5c6cc7c(cc6OC[C@H]5C4)C(=O)N([C@@H]4CCC(=O)NC4=O)C7)CC3)cn2)N1CC(F)(F)F.
What is the InChIKey of (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The InChIKey is SVVDXJZOIJVQTJ-JVSZGHPLSA-N. The full InChI is InChI=1S/C43H47F3N8O4/c1-25-16-32-30-4-2-3-5-33(30)48-39(32)40(54(25)24-43(44,45)46)34-7-6-28(19-47-34)51-12-10-26(11-13-51)20-50-14-15-52-29(22-50)23-58-37-18-31-27(17-36(37)52)21-53(42(31)57)35-8-9-38(55)49-41(35)56/h2-7,17-19,25-26,29,35,40,48H,8-16,20-24H2,1H3,(H,49,55,56)/t25-,29+,35+,40-/m0/s1.
What are the key properties of (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-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-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).