(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C145H121FN24O5S2 — CID 162209000

IUPAC(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(Nc4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H28N4O.C31H25FN4O.C30H26N6O.2C26H21N5OS/c1-21-27-19-18-26-30(32(27,2)20-28(33-3)29(21)37)36(35-31(26)34-24-12-8-5-9-13-24)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-19-26-14-13-25-28(21-7-5-4-6-8-21)35-36(30(25)31(26,2)16-27(33-3)29(19)37)24-11-9-20(10-12-24)22-15-23(32)18-34-17-22;1-18-14-22(17-33-34-18)20-7-9-23(10-8-20)36-29-24(27(35-36)21-6-5-13-32-16-21)11-12-25-19(2)28(37)26(31-4)15-30(25,29)3;1-15-17-12-11-16-22(19-9-6-7-13-28-19)30-31(25-29-18-8-4-5-10-21(18)33-25)24(16)26(17,2)14-20(27-3)23(15)32;1-15-18-11-10-17-22(16-7-6-12-28-14-16)30-31(25-29-19-8-4-5-9-21(19)33-25)24(17)26(18,2)13-20(27-3)23(15)32/h4-17,20-21,27H,18-19H2,1-2H3,(H,34,35);4-12,15-19,26H,13-14H2,1-2H3;5-10,13-17,19,25H,11-12H2,1-3H3;4-10,13-15,17H,11-12H2,1-2H3;4-9,12-15,18H,10-11H2,1-2H3/t21-,27-,32-;19-,26-,31-;19-,25-,30-;15-,17-,26-;15-,18-,26-/m11111/s1
InChIKeyZSOVXOCIRIKVMO-QUXMTAGKSA-N
MW2362.86 g/mol
LogP30.02
Rot. Bonds14

About (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 162209000) has the molecular formula C145H121FN24O5S2 and a molecular weight of 2362.86 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID162209000
Molecular FormulaC145H121FN24O5S2
Molecular Weight2362.86 g/mol
Exact Mass2360.94
IUPAC Name(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(Nc4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H28N4O.C31H25FN4O.C30H26N6O.2C26H21N5OS/c1-21-27-19-18-26-30(32(27,2)20-28(33-3)29(21)37)36(35-31(26)34-24-12-8-5-9-13-24)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-19-26-14-13-25-28(21-7-5-4-6-8-21)35-36(30(25)31(26,2)16-27(33-3)29(19)37)24-11-9-20(10-12-24)22-15-23(32)18-34-17-22;1-18-14-22(17-33-34-18)20-7-9-23(10-8-20)36-29-24(27(35-36)21-6-5-13-32-16-21)11-12-25-19(2)28(37)26(31-4)15-30(25,29)3;1-15-17-12-11-16-22(19-9-6-7-13-28-19)30-31(25-29-18-8-4-5-10-21(18)33-25)24(16)26(17,2)14-20(27-3)23(15)32;1-15-18-11-10-17-22(16-7-6-12-28-14-16)30-31(25-29-19-8-4-5-9-21(19)33-25)24(17)26(18,2)13-20(27-3)23(15)32/h4-17,20-21,27H,18-19H2,1-2H3,(H,34,35);4-12,15-19,26H,13-14H2,1-2H3;5-10,13-17,19,25H,11-12H2,1-3H3;4-10,13-15,17H,11-12H2,1-2H3;4-9,12-15,18H,10-11H2,1-2H3/t21-,27-,32-;19-,26-,31-;19-,25-,30-;15-,17-,26-;15-,18-,26-/m11111/s1
InChIKeyZSOVXOCIRIKVMO-QUXMTAGKSA-N
XLogP30.02
TPSA311.40 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002362.86
LogP ≤ 530.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

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Related Compounds

(5aR,6R,9aS)-1-[5-[[(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-cyano-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-1,3-benzothiazol-2-yl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378952
(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 157190564
N-(4-amino-1-phenylpyrazol-3-yl)-3-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,3-thiazol-2-yl)amino]benzamide;N-(4-amino-1-phenylpyrazol-3-yl)-4-[(5-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;1-[3-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-(2-methylphenyl)ethanone;1-[3-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,3-thiazol-2-yl)amino]phenyl]propan-1-one;1-[3-[(5-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-2-(2-methylphenyl)ethanone;1-[3-[(5-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-2-(2-methyl-3-pyridinyl)ethanone
CID 157333794
N-[1-[4-[2-(5-fluoro-2-pyridinyl)acetyl]phenyl]indol-5-yl]-4-(4-methylpiperidin-1-yl)benzamide;1-methyl-N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]pyrazolo[3,4-c]pyridin-1-yl]phenyl]pyrrole-2-carboxamide;N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]pyridine-4-carboxamide;N-[4-[5-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-1,3-thiazole-2-carboxamide;4-(4-methylpiperidin-1-yl)-N-[1-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]indol-5-yl]benzamide;4-(4-methylpiperidin-1-yl)-N-[1-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]indol-5-yl]benzamide
CID 157379819
2,6-difluoro-N-[4-[2-methyl-5-(1-methyltetrazol-5-yl)thiophen-3-yl]phenyl]benzamide;2,6-difluoro-N-[4-[2-methyl-5-(2-methyltetrazol-5-yl)thiophen-3-yl]phenyl]benzamide;N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]pyrazin-2-yl]-2,6-difluorobenzamide;N-[5-[5-ethyl-2-(2-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-pyridinyl]-3-fluoro-2-methylbenzamide;3-fluoro-2-methyl-N-[5-(5-methyl-2-pyrazin-2-yl-1,3-thiazol-4-yl)-2-pyridinyl]benzamide
CID 157676907
3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 158046640
(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 158108152
2-(3,4-Difluorophenyl)-5-propan-2-ylpyrimidine;1-methyl-4-(5-propan-2-ylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;5-propan-2-yl-2-pyridin-2-ylpyrimidine;5-propan-2-yl-2-pyridin-3-ylpyrimidine;5-propan-2-yl-2-pyridin-4-ylpyrimidine;3-(5-propan-2-ylpyrimidin-2-yl)benzamide;2-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;3-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;4-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;6-(5-propan-2-ylpyrimidin-2-yl)-1,3-benzothiazole;4-(5-propan-2-ylpyrimidin-2-yl)-1,3-dihydroindol-2-one;1-(5-propan-2-ylpyrimidin-2-yl)indazole;5-propan-2-yl-2-pyrimidin-5-ylpyrimidine;1-(5-propan-2-ylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine
CID 158453687
6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;6-tert-butylisoquinolin-3-amine;6-tert-butylisoquinoline;5-tert-butyl-N-methyl-1H-indazol-3-amine;6-tert-butyl-1-methylindazol-3-amine;5-tert-butyl-3-methyl-2H-indazole;6-tert-butyl-N-methylisoquinolin-3-amine;2-tert-butyl-1,6-naphthyridine;6-tert-butylphthalazine;6-tert-butyl-2H-phthalazin-1-one;2-tert-butyl-[1,3]thiazolo[5,4-c]pyridine;2-tert-butylthieno[2,3-c]pyridine;methane
CID 158600204
4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide;5,7-difluoro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile;4-[3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide;2-fluoro-N-methyl-4-[3-[(7-methylquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;6-[1-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-1,3-benzothiazole;7-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[(7-methylquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
CID 158994332
(5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 159045067
2,4-difluoro-N-[5-[2-(1-methylpyrazol-4-yl)-5-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzamide;2,6-difluoro-N-[5-[3-methyl-5-(pyridine-3-carbonyl)thiophen-2-yl]-2-pyridinyl]benzamide;2,6-difluoro-N-[5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-pyridinyl]benzamide;2,6-difluoro-N-[5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-2-pyridinyl]benzamide;2,4-difluoro-N-[5-(5-propan-2-yl-2-pyridin-3-yl-1,3-thiazol-4-yl)-2-pyridinyl]benzamide;2,6-difluoro-N-[5-(5-propan-2-yl-2-pyridin-3-yl-1,3-thiazol-4-yl)-2-pyridinyl]benzamide
CID 159387873

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 162209000) is (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(Nc4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is ZSOVXOCIRIKVMO-QUXMTAGKSA-N. The full InChI is InChI=1S/C32H28N4O.C31H25FN4O.C30H26N6O.2C26H21N5OS/c1-21-27-19-18-26-30(32(27,2)20-28(33-3)29(21)37)36(35-31(26)34-24-12-8-5-9-13-24)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-19-26-14-13-25-28(21-7-5-4-6-8-21)35-36(30(25)31(26,2)16-27(33-3)29(19)37)24-11-9-20(10-12-24)22-15-23(32)18-34-17-22;1-18-14-22(17-33-34-18)20-7-9-23(10-8-20)36-29-24(27(35-36)21-6-5-13-32-16-21)11-12-25-19(2)28(37)26(31-4)15-30(25,29)3;1-15-17-12-11-16-22(19-9-6-7-13-28-19)30-31(25-29-18-8-4-5-10-21(18)33-25)24(16)26(17,2)14-20(27-3)23(15)32;1-15-18-11-10-17-22(16-7-6-12-28-14-16)30-31(25-29-19-8-4-5-9-21(19)33-25)24(17)26(18,2)13-20(27-3)23(15)32/h4-17,20-21,27H,18-19H2,1-2H3,(H,34,35);4-12,15-19,26H,13-14H2,1-2H3;5-10,13-17,19,25H,11-12H2,1-3H3;4-10,13-15,17H,11-12H2,1-2H3;4-9,12-15,18H,10-11H2,1-2H3/t21-,27-,32-;19-,26-,31-;19-,25-,30-;15-,17-,26-;15-,18-,26-/m11111/s1.
What are the key properties of (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 2362.86 g/mol, XLogP of 30.02, 14 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 162209000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).