1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide

C103H102N26O8S — CID 161485358

IUPAC1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
SMILESCc1[nH]nc2c1c(C1CCCC(C)(C(=O)O)C1)nc1c(-c3ccc(-c4cccnc4)nc3)cnn12.Cc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccccc4c3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccn(C)c4)nc3)cnn12
InChIInChI=1S/C28H28N6O2.C27H29N7O2.C26H25N7O2.C22H20N6O2S/c1-17-24-23(14-18-10-12-28(2,13-11-18)27(35)36)31-25-21(16-30-34(25)26(24)33-32-17)20-8-9-22(29-15-20)19-6-4-3-5-7-19;1-16-23-22(12-17-6-9-27(2,10-7-17)26(35)36)30-24-20(14-29-34(24)25(23)32-31-16)18-4-5-21(28-13-18)19-8-11-33(3)15-19;1-15-21-22(16-5-3-9-26(2,11-16)25(34)35)30-23-19(14-29-33(23)24(21)32-31-15)17-7-8-20(28-13-17)18-6-4-10-27-12-18;1-13-19-20(14-6-8-31(29,30)9-7-14)25-21-17(12-24-28(21)22(19)27-26-13)16-10-15-4-2-3-5-18(15)23-11-16/h3-9,15-16,18H,10-14H2,1-2H3,(H,32,33)(H,35,36);4-5,8,11,13-15,17H,6-7,9-10,12H2,1-3H3,(H,31,32)(H,35,36);4,6-8,10,12-14,16H,3,5,9,11H2,1-2H3,(H,31,32)(H,34,35);2-5,10-12,14H,6-9H2,1H3,(H,26,27)
InChIKeyWEXGAHNTDCMEFN-UHFFFAOYSA-N
MW1864.19 g/mol
LogP18.48
Rot. Bonds16

About 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide

1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide (PubChem CID 161485358) has the molecular formula C103H102N26O8S and a molecular weight of 1864.19 g/mol. Its IUPAC name is 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
PubChem CID161485358
Molecular FormulaC103H102N26O8S
Molecular Weight1864.19 g/mol
Exact Mass1862.81
IUPAC Name1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
SMILESCc1[nH]nc2c1c(C1CCCC(C)(C(=O)O)C1)nc1c(-c3ccc(-c4cccnc4)nc3)cnn12.Cc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccccc4c3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccn(C)c4)nc3)cnn12
InChIInChI=1S/C28H28N6O2.C27H29N7O2.C26H25N7O2.C22H20N6O2S/c1-17-24-23(14-18-10-12-28(2,13-11-18)27(35)36)31-25-21(16-30-34(25)26(24)33-32-17)20-8-9-22(29-15-20)19-6-4-3-5-7-19;1-16-23-22(12-17-6-9-27(2,10-7-17)26(35)36)30-24-20(14-29-34(24)25(23)32-31-16)18-4-5-21(28-13-18)19-8-11-33(3)15-19;1-15-21-22(16-5-3-9-26(2,11-16)25(34)35)30-23-19(14-29-33(23)24(21)32-31-15)17-7-8-20(28-13-17)18-6-4-10-27-12-18;1-13-19-20(14-6-8-31(29,30)9-7-14)25-21-17(12-24-28(21)22(19)27-26-13)16-10-15-4-2-3-5-18(15)23-11-16/h3-9,15-16,18H,10-14H2,1-2H3,(H,32,33)(H,35,36);4-5,8,11,13-15,17H,6-7,9-10,12H2,1-3H3,(H,31,32)(H,35,36);4,6-8,10,12-14,16H,3,5,9,11H2,1-2H3,(H,31,32)(H,34,35);2-5,10-12,14H,6-9H2,1H3,(H,26,27)
InChIKeyWEXGAHNTDCMEFN-UHFFFAOYSA-N
XLogP18.48
TPSA450.90 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001864.19
LogP ≤ 518.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide with MolForge

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Related Compounds

4-[7-amino-3-(1-benzylpyrazol-4-yl)-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(1H-indazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide
CID 157889207
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159430421
3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159430426
2-[4-(7-Amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-2-oxoacetic acid;bis(3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carbaldehyde);6-bromo-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-oxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157272594
3-[7-Amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]acetonitrile;2-[1-(7-amino-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]acetic acid;6-bromo-5-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157352405
4-[5-chloro-10-(6-methylquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]piperidin-1-yl]propan-1-one;2-[4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexyl]acetic acid
CID 157375637
4-[7-Amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 157468684
(2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158049597
3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158049601
4-(7-Amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;6-bromo-5-[2-(1-cyclopropylsulfonylpiperidin-4-yl)ethyl]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158441182
4-[7-Amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 158493212
4-(5-Ethyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide
CID 158665555

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
The IUPAC name of 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide (CID 161485358) is 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide.
What is the SMILES notation for 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
The canonical SMILES for 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide is Cc1[nH]nc2c1c(C1CCCC(C)(C(=O)O)C1)nc1c(-c3ccc(-c4cccnc4)nc3)cnn12.Cc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccccc4c3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccn(C)c4)nc3)cnn12.
What is the InChIKey of 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
The InChIKey is WEXGAHNTDCMEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.C27H29N7O2.C26H25N7O2.C22H20N6O2S/c1-17-24-23(14-18-10-12-28(2,13-11-18)27(35)36)31-25-21(16-30-34(25)26(24)33-32-17)20-8-9-22(29-15-20)19-6-4-3-5-7-19;1-16-23-22(12-17-6-9-27(2,10-7-17)26(35)36)30-24-20(14-29-34(24)25(23)32-31-16)18-4-5-21(28-13-18)19-8-11-33(3)15-19;1-15-21-22(16-5-3-9-26(2,11-16)25(34)35)30-23-19(14-29-33(23)24(21)32-31-15)17-7-8-20(28-13-17)18-6-4-10-27-12-18;1-13-19-20(14-6-8-31(29,30)9-7-14)25-21-17(12-24-28(21)22(19)27-26-13)16-10-15-4-2-3-5-18(15)23-11-16/h3-9,15-16,18H,10-14H2,1-2H3,(H,32,33)(H,35,36);4-5,8,11,13-15,17H,6-7,9-10,12H2,1-3H3,(H,31,32)(H,35,36);4,6-8,10,12-14,16H,3,5,9,11H2,1-2H3,(H,31,32)(H,34,35);2-5,10-12,14H,6-9H2,1H3,(H,26,27).
What are the key properties of 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?
1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide has a molecular weight of 1864.19 g/mol, XLogP of 18.48, 16 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-3-[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide is sourced from PubChem (CID 161485358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).