3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine

C52H69F3N8O2 — CID 170728266

IUPAC3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESC=C1c2cc3c(cc2CN1C1CCC(=O)NC1=O)N1CCN(CC2CCC(CC)(CC)CC2)C[C@H]1CN3C.C=Cc1c(NC)ccc2c1CC(C)N(CC(F)(F)F)[C@@H]2c1ccc(C)cn1
InChIInChI=1S/C31H45N5O2.C21H24F3N3/c1-5-31(6-2)11-9-22(10-12-31)17-34-13-14-35-24(20-34)19-33(4)27-16-25-21(3)36(18-23(25)15-28(27)35)26-7-8-29(37)32-30(26)38;1-5-15-17-10-14(3)27(12-21(22,23)24)20(16(17)7-9-18(15)25-4)19-8-6-13(2)11-26-19/h15-16,22,24,26H,3,5-14,17-20H2,1-2,4H3,(H,32,37,38);5-9,11,14,20,25H,1,10,12H2,2-4H3/t24-,26?;14?,20-/m10/s1
InChIKeyYYOYHMXNMVPCCY-ZKXINVNPSA-N
MW895.17 g/mol
LogP9.19
Rot. Bonds9

About 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine

3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 170728266) has the molecular formula C52H69F3N8O2 and a molecular weight of 895.17 g/mol. Its IUPAC name is 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID170728266
Molecular FormulaC52H69F3N8O2
Molecular Weight895.17 g/mol
Exact Mass894.55
IUPAC Name3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESC=C1c2cc3c(cc2CN1C1CCC(=O)NC1=O)N1CCN(CC2CCC(CC)(CC)CC2)C[C@H]1CN3C.C=Cc1c(NC)ccc2c1CC(C)N(CC(F)(F)F)[C@@H]2c1ccc(C)cn1
InChIInChI=1S/C31H45N5O2.C21H24F3N3/c1-5-31(6-2)11-9-22(10-12-31)17-34-13-14-35-24(20-34)19-33(4)27-16-25-21(3)36(18-23(25)15-28(27)35)26-7-8-29(37)32-30(26)38;1-5-15-17-10-14(3)27(12-21(22,23)24)20(16(17)7-9-18(15)25-4)19-8-6-13(2)11-26-19/h15-16,22,24,26H,3,5-14,17-20H2,1-2,4H3,(H,32,37,38);5-9,11,14,20,25H,1,10,12H2,2-4H3/t24-,26?;14?,20-/m10/s1
InChIKeyYYOYHMXNMVPCCY-ZKXINVNPSA-N
XLogP9.19
TPSA87.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.17
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine with MolForge

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Related Compounds

1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-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 170728010
(7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen
CID 170728108
(3S)-3-[1'-[[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 170728264
3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165089030
3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione
CID 170728135
1-[6-[4-[(1S)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-yl]-3-fluoro-5-methylanilino]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;3-[(3S)-3-ethyl-8-oxo-4-propyl-3,6-dihydro-2H-pyrrolo[3,4-g][1,4]benzoxazin-7-yl]piperidine-2,6-dione
CID 170728184
3-[(7S)-5-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]azetidin-3-yl]-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 170728033
3-[(7S)-5-[[2-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-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 170727500
3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166644
3-[(7R)-5-[[8-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-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 170727789
(7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
CID 170727978
3-[6-[4-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166637

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine (CID 170728266) is 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine is C=C1c2cc3c(cc2CN1C1CCC(=O)NC1=O)N1CCN(CC2CCC(CC)(CC)CC2)C[C@H]1CN3C.C=Cc1c(NC)ccc2c1CC(C)N(CC(F)(F)F)[C@@H]2c1ccc(C)cn1.
What is the InChIKey of 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is YYOYHMXNMVPCCY-ZKXINVNPSA-N. The full InChI is InChI=1S/C31H45N5O2.C21H24F3N3/c1-5-31(6-2)11-9-22(10-12-31)17-34-13-14-35-24(20-34)19-33(4)27-16-25-21(3)36(18-23(25)15-28(27)35)26-7-8-29(37)32-30(26)38;1-5-15-17-10-14(3)27(12-21(22,23)24)20(16(17)7-9-18(15)25-4)19-8-6-13(2)11-26-19/h15-16,22,24,26H,3,5-14,17-20H2,1-2,4H3,(H,32,37,38);5-9,11,14,20,25H,1,10,12H2,2-4H3/t24-,26?;14?,20-/m10/s1.
What are the key properties of 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 895.17 g/mol, XLogP of 9.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 170728266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).