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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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

C104H100N24O8 — CID 159976778

IUPAC4-[[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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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
SMILESCc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc4ccccc4c3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccn(C)c4)nc3)cnn12
InChIInChI=1S/C27H26N6O2.C26H27N7O2.C26H24N6O2.C25H23N5O2/c1-16-24-23(13-17-7-9-19(10-8-17)27(34)35)30-25-21(15-29-33(25)26(24)32-31-16)20-11-12-22(28-14-20)18-5-3-2-4-6-18;1-15-23-22(11-16-3-5-17(6-4-16)26(34)35)29-24-20(13-28-33(24)25(23)31-30-15)18-7-8-21(27-12-18)19-9-10-32(2)14-19;1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16;1-14-21-22(16-7-9-17(10-8-16)25(31)32)27-23-20(13-26-30(23)24(21)29-28-14)19-11-6-15-4-2-3-5-18(15)12-19/h2-6,11-12,14-15,17,19H,7-10,13H2,1H3,(H,31,32)(H,34,35);7-10,12-14,16-17H,3-6,11H2,1-2H3,(H,30,31)(H,34,35);2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34);2-6,11-13,16-17H,7-10H2,1H3,(H,28,29)(H,31,32)
InChIKeyOFGJNHPDLUPKTO-UHFFFAOYSA-N
MW1814.10 g/mol
LogP19.59
Rot. Bonds17

About 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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

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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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 (PubChem CID 159976778) has the molecular formula C104H100N24O8 and a molecular weight of 1814.10 g/mol. Its IUPAC name is 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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.

Molecular Properties

Compound Name4-[[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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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
PubChem CID159976778
Molecular FormulaC104H100N24O8
Molecular Weight1814.10 g/mol
Exact Mass1812.82
IUPAC Name4-[[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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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
SMILESCc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc4ccccc4c3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccn(C)c4)nc3)cnn12
InChIInChI=1S/C27H26N6O2.C26H27N7O2.C26H24N6O2.C25H23N5O2/c1-16-24-23(13-17-7-9-19(10-8-17)27(34)35)30-25-21(15-29-33(25)26(24)32-31-16)20-11-12-22(28-14-20)18-5-3-2-4-6-18;1-15-23-22(11-16-3-5-17(6-4-16)26(34)35)29-24-20(13-28-33(24)25(23)31-30-15)18-7-8-21(27-12-18)19-9-10-32(2)14-19;1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16;1-14-21-22(16-7-9-17(10-8-16)25(31)32)27-23-20(13-26-30(23)24(21)29-28-14)19-11-6-15-4-2-3-5-18(15)12-19/h2-6,11-12,14-15,17,19H,7-10,13H2,1H3,(H,31,32)(H,34,35);7-10,12-14,16-17H,3-6,11H2,1-2H3,(H,30,31)(H,34,35);2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34);2-6,11-13,16-17H,7-10H2,1H3,(H,28,29)(H,31,32)
InChIKeyOFGJNHPDLUPKTO-UHFFFAOYSA-N
XLogP19.59
TPSA428.28 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001814.10
LogP ≤ 519.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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 with MolForge

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Related Compounds

(2S,3S)-3-[[6-(1-aminocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-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-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158872788
3-[[6-(1-aminocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-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-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158872792
4-[8-amino-1-(7-cyclopropyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide;methyl 4-[4-amino-5-(7-phenyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 160695559
3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 165052883
(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-methylcyclopropyl)pyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 165052884
CID 167552581
CID 167552581
(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 91179236
2-[4-(7-Amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid)
CID 123548937
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]cyclohexane-1-carboxylic acid
CID 135998699
2-[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]cyclohexyl]acetic acid
CID 135998727
4-(5-Methyl-10-naphthalen-2-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)cyclohexane-1-carboxylic acid
CID 136085759
4-[5-Methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-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
CID 136085763

Frequently Asked Questions

What is the IUPAC name of 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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?
The IUPAC name of 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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 (CID 159976778) is 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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.
What is the SMILES notation for 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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?
The canonical SMILES for 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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 is Cc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc4ccccc4c3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccn(C)c4)nc3)cnn12.
What is the InChIKey of 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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?
The InChIKey is OFGJNHPDLUPKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2.C26H27N7O2.C26H24N6O2.C25H23N5O2/c1-16-24-23(13-17-7-9-19(10-8-17)27(34)35)30-25-21(15-29-33(25)26(24)32-31-16)20-11-12-22(28-14-20)18-5-3-2-4-6-18;1-15-23-22(11-16-3-5-17(6-4-16)26(34)35)29-24-20(13-28-33(24)25(23)31-30-15)18-7-8-21(27-12-18)19-9-10-32(2)14-19;1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16;1-14-21-22(16-7-9-17(10-8-16)25(31)32)27-23-20(13-26-30(23)24(21)29-28-14)19-11-6-15-4-2-3-5-18(15)12-19/h2-6,11-12,14-15,17,19H,7-10,13H2,1H3,(H,31,32)(H,34,35);7-10,12-14,16-17H,3-6,11H2,1-2H3,(H,30,31)(H,34,35);2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34);2-6,11-13,16-17H,7-10H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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?
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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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 has a molecular weight of 1814.10 g/mol, XLogP of 19.59, 17 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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;4-(5-methyl-10-naphthalen-2-yl-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-(6-phenyl-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-(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 is sourced from PubChem (CID 159976778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).