(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

C139H141FN14O6S — CID 158526730

IUPAC(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESCOc1ccc(CSC[C@@H](N)C(=O)N2CCC(=C3c4ccc(C)cc4CCc4cccnc43)CC2)cc1.Cc1cc2c(cc1F)C(=C1CCN(C(=O)Cc3ccncc3)CC1)c1ncccc1CC2.Cc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.Cc1ccc2c(c1)CCc1ncccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.O=C(Cc1ccccc1)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIInChI=1S/C31H35N3O2S.C27H26FN3O.2C27H27N3O.C27H26N2O/c1-21-5-12-27-25(18-21)9-8-24-4-3-15-33-30(24)29(27)23-13-16-34(17-14-23)31(35)28(32)20-37-19-22-6-10-26(36-2)11-7-22;1-18-15-22-5-4-21-3-2-10-30-27(21)26(23(22)17-24(18)28)20-8-13-31(14-9-20)25(32)16-19-6-11-29-12-7-19;1-19-4-7-24-23(17-19)6-5-22-3-2-12-29-27(22)26(24)21-10-15-30(16-11-21)25(31)18-20-8-13-28-14-9-20;1-19-4-6-23-22(17-19)5-7-25-24(3-2-12-29-25)27(23)21-10-15-30(16-11-21)26(31)18-20-8-13-28-14-9-20;30-25(19-20-7-2-1-3-8-20)29-17-14-22(15-18-29)26-24-11-5-4-9-21(24)12-13-23-10-6-16-28-27(23)26/h3-7,10-12,15,18,28H,8-9,13-14,16-17,19-20,32H2,1-2H3;2-3,6-7,10-12,15,17H,4-5,8-9,13-14,16H2,1H3;2-4,7-9,12-14,17H,5-6,10-11,15-16,18H2,1H3;2-4,6,8-9,12-14,17H,5,7,10-11,15-16,18H2,1H3;1-11,16H,12-15,17-19H2/t28-;;;;/m1..../s1
InChIKeyHMWJIDVDCUQLDF-VSZUHEEPSA-N
MW2154.81 g/mol
LogP23.82
Rot. Bonds14

About (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 158526730) has the molecular formula C139H141FN14O6S and a molecular weight of 2154.81 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID158526730
Molecular FormulaC139H141FN14O6S
Molecular Weight2154.81 g/mol
Exact Mass2153.09
IUPAC Name(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESCOc1ccc(CSC[C@@H](N)C(=O)N2CCC(=C3c4ccc(C)cc4CCc4cccnc43)CC2)cc1.Cc1cc2c(cc1F)C(=C1CCN(C(=O)Cc3ccncc3)CC1)c1ncccc1CC2.Cc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.Cc1ccc2c(c1)CCc1ncccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.O=C(Cc1ccccc1)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIInChI=1S/C31H35N3O2S.C27H26FN3O.2C27H27N3O.C27H26N2O/c1-21-5-12-27-25(18-21)9-8-24-4-3-15-33-30(24)29(27)23-13-16-34(17-14-23)31(35)28(32)20-37-19-22-6-10-26(36-2)11-7-22;1-18-15-22-5-4-21-3-2-10-30-27(21)26(23(22)17-24(18)28)20-8-13-31(14-9-20)25(32)16-19-6-11-29-12-7-19;1-19-4-7-24-23(17-19)6-5-22-3-2-12-29-27(22)26(24)21-10-15-30(16-11-21)25(31)18-20-8-13-28-14-9-20;1-19-4-6-23-22(17-19)5-7-25-24(3-2-12-29-25)27(23)21-10-15-30(16-11-21)26(31)18-20-8-13-28-14-9-20;30-25(19-20-7-2-1-3-8-20)29-17-14-22(15-18-29)26-24-11-5-4-9-21(24)12-13-23-10-6-16-28-27(23)26/h3-7,10-12,15,18,28H,8-9,13-14,16-17,19-20,32H2,1-2H3;2-3,6-7,10-12,15,17H,4-5,8-9,13-14,16H2,1H3;2-4,7-9,12-14,17H,5-6,10-11,15-16,18H2,1H3;2-4,6,8-9,12-14,17H,5,7,10-11,15-16,18H2,1H3;1-11,16H,12-15,17-19H2/t28-;;;;/m1..../s1
InChIKeyHMWJIDVDCUQLDF-VSZUHEEPSA-N
XLogP23.82
TPSA239.92 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002154.81
LogP ≤ 523.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

[(4S)-4-amino-5-[[(2S)-1-cyclohexyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(sulfanylmethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium
CID 159771661
(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one
CID 59883337
N-[2-(4-methoxyphenyl)ethyl]-3-[[4-[3-[1-[[2-[4-[[[4-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzoyl]amino]methyl]naphthalen-1-yl]-4-pyridinyl]methyl]piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide
CID 143495531
bis(tert-butylbenzene);1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylidene-1H-pyrazine;5-tert-butyl-2-methylidene-1H-pyridine;pentakis(2-tert-butyl-5-methylpyridine);tris(5-tert-butyl-2-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;bis(3-tert-butylpyridine);4-tert-butyl-1H-pyridin-2-one;1-(5-tert-butyl-2-pyridinyl)propan-2-one
CID 157165451
N-[[4-(2-fluorophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-(3-fluorophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(2-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide
CID 157235393
(2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;methane
CID 158237485
N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(5-phenyl-2-pyridinyl)acetamide
CID 159739530
2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-methylphenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;N-[(3-methylphenyl)methyl]-2-[5-(4-morpholin-4-ylphenyl)-2-pyridinyl]acetamide
CID 160297745
2-[4-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide;methane;N-[(3-methylphenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;N-[(3-methylphenyl)methyl]-2-[5-(4-morpholin-4-ylphenyl)-2-pyridinyl]acetamide
CID 160516498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (CID 158526730) is (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is COc1ccc(CSC[C@@H](N)C(=O)N2CCC(=C3c4ccc(C)cc4CCc4cccnc43)CC2)cc1.Cc1cc2c(cc1F)C(=C1CCN(C(=O)Cc3ccncc3)CC1)c1ncccc1CC2.Cc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.Cc1ccc2c(c1)CCc1ncccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.O=C(Cc1ccccc1)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1.
What is the InChIKey of (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is HMWJIDVDCUQLDF-VSZUHEEPSA-N. The full InChI is InChI=1S/C31H35N3O2S.C27H26FN3O.2C27H27N3O.C27H26N2O/c1-21-5-12-27-25(18-21)9-8-24-4-3-15-33-30(24)29(27)23-13-16-34(17-14-23)31(35)28(32)20-37-19-22-6-10-26(36-2)11-7-22;1-18-15-22-5-4-21-3-2-10-30-27(21)26(23(22)17-24(18)28)20-8-13-31(14-9-20)25(32)16-19-6-11-29-12-7-19;1-19-4-7-24-23(17-19)6-5-22-3-2-12-29-27(22)26(24)21-10-15-30(16-11-21)25(31)18-20-8-13-28-14-9-20;1-19-4-6-23-22(17-19)5-7-25-24(3-2-12-29-25)27(23)21-10-15-30(16-11-21)26(31)18-20-8-13-28-14-9-20;30-25(19-20-7-2-1-3-8-20)29-17-14-22(15-18-29)26-24-11-5-4-9-21(24)12-13-23-10-6-16-28-27(23)26/h3-7,10-12,15,18,28H,8-9,13-14,16-17,19-20,32H2,1-2H3;2-3,6-7,10-12,15,17H,4-5,8-9,13-14,16H2,1H3;2-4,7-9,12-14,17H,5-6,10-11,15-16,18H2,1H3;2-4,6,8-9,12-14,17H,5,7,10-11,15-16,18H2,1H3;1-11,16H,12-15,17-19H2/t28-;;;;/m1..../s1.
What are the key properties of (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 2154.81 g/mol, XLogP of 23.82, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one;1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-phenylethanone;1-[4-(14-fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(13-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 158526730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).