ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide

C127H113N21O3 — CID 157205030

IUPACethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide
SMILESCCOC(=O)N1CCC(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)CC1.CN1CCC(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)CC1.CNC(=O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.Cc1ccc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)cc1.Cc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.Cc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIInChI=1S/C22H24N4O2.C22H18N4O.2C21H17N3.C21H15N3.C20H22N4/c1-2-28-22(27)26-11-8-14(9-12-26)20-17-13-24-21-19(17)16(7-10-23-21)15-5-3-4-6-18(15)25-20;1-23-22(27)14-8-6-13(7-9-14)20-17-12-25-21-19(17)16(10-11-24-21)15-4-2-3-5-18(15)26-20;3*1-13-6-8-14(9-7-13)20-17-12-23-21-19(17)16(10-11-22-21)15-4-2-3-5-18(15)24-20;1-24-10-7-13(8-11-24)19-16-12-22-20-18(16)15(6-9-21-20)14-4-2-3-5-17(14)23-19/h3-7,10,13-14,20,25H,2,8-9,11-12H2,1H3,(H,23,24);2-12,20,26H,1H3,(H,23,27)(H,24,25);2*2-12,20,24H,1H3,(H,22,23);2-12H,1H3,(H,22,23);2-6,9,12-13,19,23H,7-8,10-11H2,1H3,(H,21,22)
InChIKeyARGGDQFUQWLBNJ-UHFFFAOYSA-N
MW1981.44 g/mol
LogP28.05
Rot. Bonds8

About ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide

ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide (PubChem CID 157205030) has the molecular formula C127H113N21O3 and a molecular weight of 1981.44 g/mol. Its IUPAC name is ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide.

Molecular Properties

Compound Nameethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide
PubChem CID157205030
Molecular FormulaC127H113N21O3
Molecular Weight1981.44 g/mol
Exact Mass1979.93
IUPAC Nameethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide
SMILESCCOC(=O)N1CCC(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)CC1.CN1CCC(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)CC1.CNC(=O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.Cc1ccc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)cc1.Cc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.Cc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIInChI=1S/C22H24N4O2.C22H18N4O.2C21H17N3.C21H15N3.C20H22N4/c1-2-28-22(27)26-11-8-14(9-12-26)20-17-13-24-21-19(17)16(7-10-23-21)15-5-3-4-6-18(15)25-20;1-23-22(27)14-8-6-13(7-9-14)20-17-12-25-21-19(17)16(10-11-24-21)15-4-2-3-5-18(15)26-20;3*1-13-6-8-14(9-7-13)20-17-12-23-21-19(17)16(10-11-22-21)15-4-2-3-5-18(15)24-20;1-24-10-7-13(8-11-24)19-16-12-22-20-18(16)15(6-9-21-20)14-4-2-3-5-17(14)23-19/h3-7,10,13-14,20,25H,2,8-9,11-12H2,1H3,(H,23,24);2-12,20,26H,1H3,(H,23,27)(H,24,25);2*2-12,20,24H,1H3,(H,22,23);2-12H,1H3,(H,22,23);2-6,9,12-13,19,23H,7-8,10-11H2,1H3,(H,21,22)
InChIKeyARGGDQFUQWLBNJ-UHFFFAOYSA-N
XLogP28.05
TPSA307.00 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001981.44
LogP ≤ 528.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide with MolForge

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Related Compounds

N-(1H-indol-5-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)benzamide;4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 158369657
5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 161879556
CID 58133357
CID 58133357
N-[2-[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]-1H-indole-3-carboxamide;N-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-cyclohexylpropanamide;N-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-pyrrol-1-ylbenzamide
CID 89120704
phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 90465703
N-[2-(diethylamino)ethyl]-2-[2-methyl-6-[[6-[[7-[6-[methyl(prop-2-ynyl)carbamoyl]-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-7-[6-(prop-2-enylcarbamoyl)-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1H-indole-6-carboxamide
CID 142263095
ethane;N-[3-ethyl-5-(1H-indol-2-yl)phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide;N-[3-ethyl-5-[4-(phenylcarbamoyl)phenyl]phenyl]-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 145539193
2-[2-[3,5-bis(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propyl]-6-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-propan-2-yl-3-pyridinyl]-3H-isoindol-1-one
CID 155479092
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;methyl N-[(2R)-1-oxo-1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate;1-[(2S)-2-[5-[4-[4-(4-piperidin-1-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 157077855
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide;N-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide
CID 157081741
(2R)-1-[6-(1-acetylpiperidin-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-[6-(1-acetylpiperidin-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-acetyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(1-methylpiperidin-4-yl)-1H-indol-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(1-methylpiperidin-4-yl)-1H-indol-3-yl]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone;1-[3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propan-2-one
CID 157086992
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]cyclohexane-1-carboxamide;tert-butyl 3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylate;1-(1H-indol-2-yl)-3-[1-(quinolin-3-ylmethyl)piperidin-4-yl]imidazo[1,5-a]pyrazin-8-amine
CID 157108790

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide?
The IUPAC name of ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide (CID 157205030) is ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide.
What is the SMILES notation for ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide?
The canonical SMILES for ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide is CCOC(=O)N1CCC(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)CC1.CN1CCC(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)CC1.CNC(=O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.Cc1ccc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)cc1.Cc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.Cc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.
What is the InChIKey of ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide?
The InChIKey is ARGGDQFUQWLBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C22H18N4O.2C21H17N3.C21H15N3.C20H22N4/c1-2-28-22(27)26-11-8-14(9-12-26)20-17-13-24-21-19(17)16(7-10-23-21)15-5-3-4-6-18(15)25-20;1-23-22(27)14-8-6-13(7-9-14)20-17-12-25-21-19(17)16(10-11-24-21)15-4-2-3-5-18(15)26-20;3*1-13-6-8-14(9-7-13)20-17-12-23-21-19(17)16(10-11-22-21)15-4-2-3-5-18(15)24-20;1-24-10-7-13(8-11-24)19-16-12-22-20-18(16)15(6-9-21-20)14-4-2-3-5-17(14)23-19/h3-7,10,13-14,20,25H,2,8-9,11-12H2,1H3,(H,23,24);2-12,20,26H,1H3,(H,23,27)(H,24,25);2*2-12,20,24H,1H3,(H,22,23);2-12H,1H3,(H,22,23);2-6,9,12-13,19,23H,7-8,10-11H2,1H3,(H,21,22).
What are the key properties of ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide?
ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide has a molecular weight of 1981.44 g/mol, XLogP of 28.05, 8 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide is sourced from PubChem (CID 157205030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).