5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

C48H57F3N8O3 — CID 170728316

IUPAC5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
SMILESC=C1NC(=O)CCC1N1Cc2c(ccc3c2OCC2CN(CC4CC5(CCN(c6ccc([C@@H]7c8ccc(C)c(/C=N/C)c8CC(C)N7CC(F)(F)F)nc6)CC5)C4)CCN32)C1=O
InChIInChI=1S/C48H57F3N8O3/c1-29-5-7-35-37(38(29)23-52-4)19-30(2)59(28-48(49,50)51)44(35)40-9-6-33(22-53-40)56-15-13-47(14-16-56)20-32(21-47)24-55-17-18-57-34(25-55)27-62-45-39-26-58(41-11-12-43(60)54-31(41)3)46(61)36(39)8-10-42(45)57/h5-10,22-23,30,32,34,41,44H,3,11-21,24-28H2,1-2,4H3,(H,54,60)/b52-23+/t30?,34?,41?,44-/m0/s1
InChIKeyAKGYRLCUUSUHOQ-BLRPDUPFSA-N
MW851.03 g/mol
LogP6.66
Rot. Bonds7

About 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (PubChem CID 170728316) has the molecular formula C48H57F3N8O3 and a molecular weight of 851.03 g/mol. Its IUPAC name is 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

Molecular Properties

Compound Name5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
PubChem CID170728316
Molecular FormulaC48H57F3N8O3
Molecular Weight851.03 g/mol
Exact Mass850.45
IUPAC Name5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
SMILESC=C1NC(=O)CCC1N1Cc2c(ccc3c2OCC2CN(CC4CC5(CCN(c6ccc([C@@H]7c8ccc(C)c(/C=N/C)c8CC(C)N7CC(F)(F)F)nc6)CC5)C4)CCN32)C1=O
InChIInChI=1S/C48H57F3N8O3/c1-29-5-7-35-37(38(29)23-52-4)19-30(2)59(28-48(49,50)51)44(35)40-9-6-33(22-53-40)56-15-13-47(14-16-56)20-32(21-47)24-55-17-18-57-34(25-55)27-62-45-39-26-58(41-11-12-43(60)54-31(41)3)46(61)36(39)8-10-42(45)57/h5-10,22-23,30,32,34,41,44H,3,11-21,24-28H2,1-2,4H3,(H,54,60)/b52-23+/t30?,34?,41?,44-/m0/s1
InChIKeyAKGYRLCUUSUHOQ-BLRPDUPFSA-N
XLogP6.66
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.03
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?
The IUPAC name of 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (CID 170728316) is 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.
What is the SMILES notation for 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?
The canonical SMILES for 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is C=C1NC(=O)CCC1N1Cc2c(ccc3c2OCC2CN(CC4CC5(CCN(c6ccc([C@@H]7c8ccc(C)c(/C=N/C)c8CC(C)N7CC(F)(F)F)nc6)CC5)C4)CCN32)C1=O.
What is the InChIKey of 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?
The InChIKey is AKGYRLCUUSUHOQ-BLRPDUPFSA-N. The full InChI is InChI=1S/C48H57F3N8O3/c1-29-5-7-35-37(38(29)23-52-4)19-30(2)59(28-48(49,50)51)44(35)40-9-6-33(22-53-40)56-15-13-47(14-16-56)20-32(21-47)24-55-17-18-57-34(25-55)27-62-45-39-26-58(41-11-12-43(60)54-31(41)3)46(61)36(39)8-10-42(45)57/h5-10,22-23,30,32,34,41,44H,3,11-21,24-28H2,1-2,4H3,(H,54,60)/b52-23+/t30?,34?,41?,44-/m0/s1.
What are the key properties of 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?
5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one has a molecular weight of 851.03 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[6-[(1S)-3,6-dimethyl-5-(methyliminomethyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-(2-methylidene-6-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is sourced from PubChem (CID 170728316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).