5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one

C120H182N8O8S — CID 161167002

IUPAC5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)N[C@H](CCCc1ccccc1)C(=O)C(C)(C)C.CC(C)(C)N[C@H](COCc1ccccc1)C(=O)C(C)(C)C.CC(c1c[nH]c2ccccc12)C(NC(C)(C)C)C(=O)C(C)(C)C.CC(c1coc2ccccc12)C(NC(C)(C)C)C(=O)C(C)(C)C.CC(c1csc2ccccc12)C(NC(C)(C)C)C(=O)C(C)(C)C.CC1c2c([nH]c3ccccc23)C(C)(C)N(C(C)(C)C)C1C(=O)C(C)(C)C
InChIInChI=1S/C23H34N2O.C20H30N2O.C20H29NO2.C20H29NOS.C19H31NO.C18H29NO2/c1-14-17-15-12-10-11-13-16(15)24-19(17)23(8,9)25(22(5,6)7)18(14)20(26)21(2,3)4;1-13(15-12-21-16-11-9-8-10-14(15)16)17(22-20(5,6)7)18(23)19(2,3)4;2*1-13(15-12-23-16-11-9-8-10-14(15)16)17(21-20(5,6)7)18(22)19(2,3)4;1-18(2,3)17(21)16(20-19(4,5)6)14-10-13-15-11-8-7-9-12-15;1-17(2,3)16(20)15(19-18(4,5)6)13-21-12-14-10-8-7-9-11-14/h10-14,18,24H,1-9H3;8-13,17,21-22H,1-7H3;2*8-13,17,21H,1-7H3;7-9,11-12,16,20H,10,13-14H2,1-6H3;7-11,15,19H,12-13H2,1-6H3/t;;;;16-;15-/m....11/s1
InChIKeyUQRDPXLNHHEXQT-FXEDSRPUSA-N
MW1896.89 g/mol
LogP28.49
Rot. Bonds25

About 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one

5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 161167002) has the molecular formula C120H182N8O8S and a molecular weight of 1896.89 g/mol. Its IUPAC name is 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one
PubChem CID161167002
Molecular FormulaC120H182N8O8S
Molecular Weight1896.89 g/mol
Exact Mass1895.38
IUPAC Name5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)N[C@H](CCCc1ccccc1)C(=O)C(C)(C)C.CC(C)(C)N[C@H](COCc1ccccc1)C(=O)C(C)(C)C.CC(c1c[nH]c2ccccc12)C(NC(C)(C)C)C(=O)C(C)(C)C.CC(c1coc2ccccc12)C(NC(C)(C)C)C(=O)C(C)(C)C.CC(c1csc2ccccc12)C(NC(C)(C)C)C(=O)C(C)(C)C.CC1c2c([nH]c3ccccc23)C(C)(C)N(C(C)(C)C)C1C(=O)C(C)(C)C
InChIInChI=1S/C23H34N2O.C20H30N2O.C20H29NO2.C20H29NOS.C19H31NO.C18H29NO2/c1-14-17-15-12-10-11-13-16(15)24-19(17)23(8,9)25(22(5,6)7)18(14)20(26)21(2,3)4;1-13(15-12-21-16-11-9-8-10-14(15)16)17(22-20(5,6)7)18(23)19(2,3)4;2*1-13(15-12-23-16-11-9-8-10-14(15)16)17(21-20(5,6)7)18(22)19(2,3)4;1-18(2,3)17(21)16(20-19(4,5)6)14-10-13-15-11-8-7-9-12-15;1-17(2,3)16(20)15(19-18(4,5)6)13-21-12-14-10-8-7-9-11-14/h10-14,18,24H,1-9H3;8-13,17,21-22H,1-7H3;2*8-13,17,21H,1-7H3;7-9,11-12,16,20H,10,13-14H2,1-6H3;7-11,15,19H,12-13H2,1-6H3/t;;;;16-;15-/m....11/s1
InChIKeyUQRDPXLNHHEXQT-FXEDSRPUSA-N
XLogP28.49
TPSA219.76 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001896.89
LogP ≤ 528.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one
CID 158677542
(2S)-1-[[5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 69917753
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
1-[6-(furan-2-yl)-4-(1H-indol-2-yl)-2-pyrazin-2-yl-5-thiophen-2-yl-3-pyridinyl]-2H-isoindole
CID 140970254
2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole
CID 141204914
1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
CID 157179621
benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-indole;pyridine;1H-pyrrole;thiophene
CID 157845130
1-benzofuran;7-tert-butyl-1-benzothiophene;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indole;2H-chromene;bis(2,2-dimethylpropane)
CID 157935513
N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]benzamide;N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]benzamide;N-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1H-indol-5-yl]benzamide
CID 158028979
17,26-Dimethyl-20,23-dioxa-4,14,17,26,29-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8,10,12,30,32,34-nonaene-3,5-dione;17,20-dimethyl-4,14,17,20,23-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8,10,12,24,26,28-nonaene-3,5-dione;23-(furan-2-ylmethyl)-17,20-dioxa-4,14,23,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione;23-(thiophen-2-ylmethyl)-17,20-dioxa-4,14,23,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
CID 158241653

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one (CID 161167002) is 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one is CC(C)(C)N[C@H](CCCc1ccccc1)C(=O)C(C)(C)C.CC(C)(C)N[C@H](COCc1ccccc1)C(=O)C(C)(C)C.CC(c1c[nH]c2ccccc12)C(NC(C)(C)C)C(=O)C(C)(C)C.CC(c1coc2ccccc12)C(NC(C)(C)C)C(=O)C(C)(C)C.CC(c1csc2ccccc12)C(NC(C)(C)C)C(=O)C(C)(C)C.CC1c2c([nH]c3ccccc23)C(C)(C)N(C(C)(C)C)C1C(=O)C(C)(C)C.
What is the InChIKey of 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is UQRDPXLNHHEXQT-FXEDSRPUSA-N. The full InChI is InChI=1S/C23H34N2O.C20H30N2O.C20H29NO2.C20H29NOS.C19H31NO.C18H29NO2/c1-14-17-15-12-10-11-13-16(15)24-19(17)23(8,9)25(22(5,6)7)18(14)20(26)21(2,3)4;1-13(15-12-21-16-11-9-8-10-14(15)16)17(22-20(5,6)7)18(23)19(2,3)4;2*1-13(15-12-23-16-11-9-8-10-14(15)16)17(21-20(5,6)7)18(22)19(2,3)4;1-18(2,3)17(21)16(20-19(4,5)6)14-10-13-15-11-8-7-9-12-15;1-17(2,3)16(20)15(19-18(4,5)6)13-21-12-14-10-8-7-9-11-14/h10-14,18,24H,1-9H3;8-13,17,21-22H,1-7H3;2*8-13,17,21H,1-7H3;7-9,11-12,16,20H,10,13-14H2,1-6H3;7-11,15,19H,12-13H2,1-6H3/t;;;;16-;15-/m....11/s1.
What are the key properties of 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one?
5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 1896.89 g/mol, XLogP of 28.49, 25 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;5-(1-benzothiophen-3-yl)-4-(tert-butylamino)-2,2-dimethylhexan-3-one;(4R)-4-(tert-butylamino)-2,2-dimethyl-7-phenylheptan-3-one;(2R)-2-(tert-butylamino)-4,4-dimethyl-1-phenylmethoxypentan-3-one;4-(tert-butylamino)-5-(1H-indol-3-yl)-2,2-dimethylhexan-3-one;1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 161167002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).