4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide

C145H165N27O22 — CID 158063216

IUPAC4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide
SMILESCc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)Nc4ccc(N5CCOCC5)cc4)n(C)c3)cc1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)Nc4ccc(OCCN5CCOCC5)cc4)n(C)c3)cc1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(N4CCOCC4)nc3)n1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(OCCN4CCOCC4)cc3)n1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C41H46N6O6.C39H42N6O5.C34H41N7O6.C31H36N8O5/c1-28-23-35-36(42-26-33-5-3-15-47(33)41(35)50)25-38(28)53-19-4-6-39(48)43-31-9-7-29(8-10-31)30-24-37(45(2)27-30)40(49)44-32-11-13-34(14-12-32)52-22-18-46-16-20-51-21-17-46;1-26-21-33-34(40-24-32-5-3-15-45(32)39(33)48)23-36(26)50-18-4-6-37(46)41-29-9-7-27(8-10-29)28-22-35(43(2)25-28)38(47)42-30-11-13-31(14-12-30)44-16-19-49-20-17-44;1-23-19-27-28(35-21-25-5-3-11-41(25)34(27)44)20-29(23)47-15-4-6-31(42)37-30-22-39(2)32(38-30)33(43)36-24-7-9-26(10-8-24)46-18-14-40-12-16-45-17-13-40;1-20-15-23-24(32-18-22-5-3-9-39(22)31(23)42)16-25(20)44-12-4-6-28(40)35-26-19-37(2)29(36-26)30(41)34-21-7-8-27(33-17-21)38-10-13-43-14-11-38/h7-14,23-27,33H,3-6,15-22H2,1-2H3,(H,43,48)(H,44,49);7-14,21-25,32H,3-6,15-20H2,1-2H3,(H,41,46)(H,42,47);7-10,19-22,25H,3-6,11-18H2,1-2H3,(H,36,43)(H,37,42);7-8,15-19,22H,3-6,9-14H2,1-2H3,(H,34,41)(H,35,40)/t33-;32-;25-;22-/m0000/s1
InChIKeyFKXFKOATWWWRGA-FCGPIXGDSA-N
MW2638.08 g/mol
LogP19.43
Rot. Bonds44

About 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide

4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide (PubChem CID 158063216) has the molecular formula C145H165N27O22 and a molecular weight of 2638.08 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide
PubChem CID158063216
Molecular FormulaC145H165N27O22
Molecular Weight2638.08 g/mol
Exact Mass2636.26
IUPAC Name4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide
SMILESCc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)Nc4ccc(N5CCOCC5)cc4)n(C)c3)cc1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)Nc4ccc(OCCN5CCOCC5)cc4)n(C)c3)cc1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(N4CCOCC4)nc3)n1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(OCCN4CCOCC4)cc3)n1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C41H46N6O6.C39H42N6O5.C34H41N7O6.C31H36N8O5/c1-28-23-35-36(42-26-33-5-3-15-47(33)41(35)50)25-38(28)53-19-4-6-39(48)43-31-9-7-29(8-10-31)30-24-37(45(2)27-30)40(49)44-32-11-13-34(14-12-32)52-22-18-46-16-20-51-21-17-46;1-26-21-33-34(40-24-32-5-3-15-45(32)39(33)48)23-36(26)50-18-4-6-37(46)41-29-9-7-27(8-10-29)28-22-35(43(2)25-28)38(47)42-30-11-13-31(14-12-30)44-16-19-49-20-17-44;1-23-19-27-28(35-21-25-5-3-11-41(25)34(27)44)20-29(23)47-15-4-6-31(42)37-30-22-39(2)32(38-30)33(43)36-24-7-9-26(10-8-24)46-18-14-40-12-16-45-17-13-40;1-20-15-23-24(32-18-22-5-3-9-39(22)31(23)42)16-25(20)44-12-4-6-28(40)35-26-19-37(2)29(36-26)30(41)34-21-7-8-27(33-17-21)38-10-13-43-14-11-38/h7-14,23-27,33H,3-6,15-22H2,1-2H3,(H,43,48)(H,44,49);7-14,21-25,32H,3-6,15-20H2,1-2H3,(H,41,46)(H,42,47);7-10,19-22,25H,3-6,11-18H2,1-2H3,(H,36,43)(H,37,42);7-8,15-19,22H,3-6,9-14H2,1-2H3,(H,34,41)(H,35,40)/t33-;32-;25-;22-/m0000/s1
InChIKeyFKXFKOATWWWRGA-FCGPIXGDSA-N
XLogP19.43
TPSA527.13 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds44
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002638.08
LogP ≤ 519.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-4-[5-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]butan-2-yl]-N-ethyl-3-fluoro-2-(triazol-2-yl)benzamide;N-[(2S)-4-[6-(1,1-difluoroethyl)-5-fluoro-2-pyridinyl]butan-2-yl]-N-ethyl-3-fluoro-2-(triazol-2-yl)benzamide;N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine-2-carboxamide;N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-4-methoxy-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-N-[(2S)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-(triazol-2-yl)benzamide;methane
CID 158220183
(6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 159609604
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea;5-amino-1-[4-[2-oxo-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]propyl]phenyl]imidazole-4-carboxamide;N-[4-(6-aminopurin-9-yl)phenyl]-2-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide;methyl N-[6-[4-[2-oxo-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]propyl]phenoxy]-3H-indol-2-yl]carbamate;N-methyl-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide;1-[4-[(5-oxo-8H-quinazolin-4-yl)amino]phenyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea;1-(4-pyridin-4-yloxyphenyl)-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 160464199
3-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(4-cyclopropylimidazol-1-yl)-2,3-dihydrochromen-4-one;3-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(4-cyclopropylimidazol-1-yl)quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-1-methyl-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinolin-4-one;6-(4-cyclopropylimidazol-1-yl)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydrochromen-4-one;6-(4-cyclopropylimidazol-1-yl)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-quinolin-4-one;6-(4-cyclopropylimidazol-1-yl)-3-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydrochromen-4-one
CID 161080601
N-[3-(1,1-difluoroethoxy)phenyl]-5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methylpyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-[5-(1-fluoroethoxy)-2-pyridinyl]-2-methylpyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(3-fluoro-4-methylphenyl)-2-methylpyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-N-phenylpyridine-3-carboxamide
CID 161594955
2-anilino-8-[2-(dimethylamino)ethyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopentyl-5-methylimidazol-4-yl)-8-phenyl-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclopentyl-3-methyl-2-pyridinyl)-2-(4-morpholin-2-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-pyrrolidin-2-ylphenyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;1,3-oxazole;8-(oxolan-3-yl)-2-(4-piperidin-3-ylanilino)-6-[2-(3H-pyrrol-5-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;piperazine
CID 162245909
4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;1-cyclopropyl-2-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;(4S)-1-methyl-4-[3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one;(4R)-1-methyl-4-[3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one;1-[4-[3-methyl-2-[(6-morpholin-4-yl-2-pyridinyl)amino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 167619142
N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-2,6-difluorobenzamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-2-fluorobenzamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-fluoropyridine-4-carboxamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazine-2-carboxamide
CID 173170209
3-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-2,6-difluorobenzamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-2-fluorobenzamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-fluoropyridine-4-carboxamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine
CID 173170211
N-[3-amino-1-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-oxopropyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[4-[[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]amino]-3-methyl-4-oxobutyl]pyrazine-2-carboxamide;2,6-difluoro-N-[5-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]benzamide;N-[5-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-2-methylpyridine-3-carboxamide;N-[5-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide
CID 173422565
4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-2-carboxamide
CID 118055494
4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide
CID 121298305

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide (CID 158063216) is 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide is Cc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)Nc4ccc(N5CCOCC5)cc4)n(C)c3)cc1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)Nc4ccc(OCCN5CCOCC5)cc4)n(C)c3)cc1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(N4CCOCC4)nc3)n1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(OCCN4CCOCC4)cc3)n1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide?
The InChIKey is FKXFKOATWWWRGA-FCGPIXGDSA-N. The full InChI is InChI=1S/C41H46N6O6.C39H42N6O5.C34H41N7O6.C31H36N8O5/c1-28-23-35-36(42-26-33-5-3-15-47(33)41(35)50)25-38(28)53-19-4-6-39(48)43-31-9-7-29(8-10-31)30-24-37(45(2)27-30)40(49)44-32-11-13-34(14-12-32)52-22-18-46-16-20-51-21-17-46;1-26-21-33-34(40-24-32-5-3-15-45(32)39(33)48)23-36(26)50-18-4-6-37(46)41-29-9-7-27(8-10-29)28-22-35(43(2)25-28)38(47)42-30-11-13-31(14-12-30)44-16-19-49-20-17-44;1-23-19-27-28(35-21-25-5-3-11-41(25)34(27)44)20-29(23)47-15-4-6-31(42)37-30-22-39(2)32(38-30)33(43)36-24-7-9-26(10-8-24)46-18-14-40-12-16-45-17-13-40;1-20-15-23-24(32-18-22-5-3-9-39(22)31(23)42)16-25(20)44-12-4-6-28(40)35-26-19-37(2)29(36-26)30(41)34-21-7-8-27(33-17-21)38-10-13-43-14-11-38/h7-14,23-27,33H,3-6,15-22H2,1-2H3,(H,43,48)(H,44,49);7-14,21-25,32H,3-6,15-20H2,1-2H3,(H,41,46)(H,42,47);7-10,19-22,25H,3-6,11-18H2,1-2H3,(H,36,43)(H,37,42);7-8,15-19,22H,3-6,9-14H2,1-2H3,(H,34,41)(H,35,40)/t33-;32-;25-;22-/m0000/s1.
What are the key properties of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide?
4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide has a molecular weight of 2638.08 g/mol, XLogP of 19.43, 44 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]imidazole-2-carboxamide;4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)imidazole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide;4-[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 158063216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).