N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C153H182N26O18 — CID 161396783

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(C(C)C)cn3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnn4cccnc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(C)nc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N6O5.C39H50N6O4.C37H42N8O4.C36H44N6O5/c1-5-7-20-45(21-8-6-2)41(51)35-22-27(3)47(44-35)36-19-18-32(43-38(49)37-28(4)42-39(52-37)29-14-10-9-11-15-29)24-34(36)40(50)46-25-31-17-13-12-16-30(31)23-33(46)26-48;1-7-9-17-43(18-10-8-2)39(49)34-19-27(5)45(41-34)35-16-15-31(40-37(47)36-21-30(26(3)4)23-42(36)6)22-33(35)38(48)44-24-29-14-12-11-13-28(29)20-32(44)25-46;1-4-6-16-42(17-7-5-2)37(49)32-19-25(3)45(41-32)33-14-13-28(40-35(47)31-22-39-44-18-10-15-38-34(31)44)21-30(33)36(48)43-23-27-12-9-8-11-26(27)20-29(43)24-46;1-6-8-16-40(17-9-7-2)36(46)31-18-23(3)42(39-31)32-15-14-28(38-34(44)33-24(4)37-25(5)47-33)20-30(32)35(45)41-21-27-13-11-10-12-26(27)19-29(41)22-43/h9-19,22,24,33,48H,5-8,20-21,23,25-26H2,1-4H3,(H,43,49);11-16,19,21-23,26,32,46H,7-10,17-18,20,24-25H2,1-6H3,(H,40,47);8-15,18-19,21-22,29,46H,4-7,16-17,20,23-24H2,1-3H3,(H,40,47);10-15,18,20,29,43H,6-9,16-17,19,21-22H2,1-5H3,(H,38,44)/t33-;32-;2*29-/m0000/s1
InChIKeyVTRYYKBFIKIHIB-VAGXAFODSA-N
MW2673.30 g/mol
LogP24.21
Rot. Bonds50

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 161396783) has the molecular formula C153H182N26O18 and a molecular weight of 2673.30 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID161396783
Molecular FormulaC153H182N26O18
Molecular Weight2673.30 g/mol
Exact Mass2671.41
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(C(C)C)cn3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnn4cccnc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(C)nc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N6O5.C39H50N6O4.C37H42N8O4.C36H44N6O5/c1-5-7-20-45(21-8-6-2)41(51)35-22-27(3)47(44-35)36-19-18-32(43-38(49)37-28(4)42-39(52-37)29-14-10-9-11-15-29)24-34(36)40(50)46-25-31-17-13-12-16-30(31)23-33(46)26-48;1-7-9-17-43(18-10-8-2)39(49)34-19-27(5)45(41-34)35-16-15-31(40-37(47)36-21-30(26(3)4)23-42(36)6)22-33(35)38(48)44-24-29-14-12-11-13-28(29)20-32(44)25-46;1-4-6-16-42(17-7-5-2)37(49)32-19-25(3)45(41-32)33-14-13-28(40-35(47)31-22-39-44-18-10-15-38-34(31)44)21-30(33)36(48)43-23-27-12-9-8-11-26(27)20-29(43)24-46;1-6-8-16-40(17-9-7-2)36(46)31-18-23(3)42(39-31)32-15-14-28(38-34(44)33-24(4)37-25(5)47-33)20-30(32)35(45)41-21-27-13-11-10-12-26(27)19-29(41)22-43/h9-19,22,24,33,48H,5-8,20-21,23,25-26H2,1-4H3,(H,43,49);11-16,19,21-23,26,32,46H,7-10,17-18,20,24-25H2,1-6H3,(H,40,47);8-15,18-19,21-22,29,46H,4-7,16-17,20,23-24H2,1-3H3,(H,40,47);10-15,18,20,29,43H,6-9,16-17,19,21-22H2,1-5H3,(H,38,44)/t33-;32-;2*29-/m0000/s1
InChIKeyVTRYYKBFIKIHIB-VAGXAFODSA-N
XLogP24.21
TPSA518.26 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds50
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002673.30
LogP ≤ 524.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 158646025
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 159527621
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(2,6-dimethylimidazo[1,2-b]pyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-6-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159543739
CID 160265665
CID 160265665
CID 160435651
CID 160435651
1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-imidazol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methylpyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-methylpyrrolo[3,2-b]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 160680315
CID 160969474
CID 160969474
4-[3-[[5-(aminomethyl)-2-pyridinyl]oxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde
CID 161696927
7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 161799049
N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310746
N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155449367
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 157072858

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 161396783) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(C(C)C)cn3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnn4cccnc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(C)nc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is VTRYYKBFIKIHIB-VAGXAFODSA-N. The full InChI is InChI=1S/C41H46N6O5.C39H50N6O4.C37H42N8O4.C36H44N6O5/c1-5-7-20-45(21-8-6-2)41(51)35-22-27(3)47(44-35)36-19-18-32(43-38(49)37-28(4)42-39(52-37)29-14-10-9-11-15-29)24-34(36)40(50)46-25-31-17-13-12-16-30(31)23-33(46)26-48;1-7-9-17-43(18-10-8-2)39(49)34-19-27(5)45(41-34)35-16-15-31(40-37(47)36-21-30(26(3)4)23-42(36)6)22-33(35)38(48)44-24-29-14-12-11-13-28(29)20-32(44)25-46;1-4-6-16-42(17-7-5-2)37(49)32-19-25(3)45(41-32)33-14-13-28(40-35(47)31-22-39-44-18-10-15-38-34(31)44)21-30(33)36(48)43-23-27-12-9-8-11-26(27)20-29(43)24-46;1-6-8-16-40(17-9-7-2)36(46)31-18-23(3)42(39-31)32-15-14-28(38-34(44)33-24(4)37-25(5)47-33)20-30(32)35(45)41-21-27-13-11-10-12-26(27)19-29(41)22-43/h9-19,22,24,33,48H,5-8,20-21,23,25-26H2,1-4H3,(H,43,49);11-16,19,21-23,26,32,46H,7-10,17-18,20,24-25H2,1-6H3,(H,40,47);8-15,18-19,21-22,29,46H,4-7,16-17,20,23-24H2,1-3H3,(H,40,47);10-15,18,20,29,43H,6-9,16-17,19,21-22H2,1-5H3,(H,38,44)/t33-;32-;2*29-/m0000/s1.
What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2673.30 g/mol, XLogP of 24.21, 50 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(1-methyl-4-propan-2-ylpyrrole-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 161396783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).