(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C134H127N33O7 — CID 159301910

IUPAC(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4C)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C#N)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(N)=O)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C25H22N4O.C24H23N5O.C23H23N7O.C21H20N4O2.C21H18N4O.C20H21N9O/c1-16-19-9-10-21-23(25(19,2)15-20(26-3)22(16)30)28-24(17-11-13-27-14-12-17)29(21)18-7-5-4-6-8-18;1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-8-6-5-7-9-16)29(20)17-13-26-28(4)14-17;1-13-8-6-7-9-15(13)21-25-20-18(30(21)22-26-28-29(5)27-22)11-10-16-14(2)19(31)17(24-4)12-23(16,20)3;1-12-14-9-10-16-18(21(14,2)11-15(23-3)17(12)26)24-20(19(22)27)25(16)13-7-5-4-6-8-13;1-13-15-9-10-17-20(21(15,2)11-16(23-3)19(13)26)24-18(12-22)25(17)14-7-5-4-6-8-14;1-11-13-6-7-15-17(20(13,2)8-14(21-3)16(11)30)23-18(12-9-22-27(4)10-12)29(15)19-24-26-28(5)25-19/h4-8,11-16,19H,9-10H2,1-2H3;5-9,12-15,18H,10-11H2,1-2,4H3;6-9,12,14,16H,10-11H2,1-3,5H3;4-8,11-12,14H,9-10H2,1-2H3,(H2,22,27);4-8,11,13,15H,9-10H2,1-2H3;8-11,13H,6-7H2,1-2,4-5H3/t16-,19-,25-;15-,18-,24-;14-,16-,23-;12-,14-,21-;13-,15-,21-;11-,13-,20-/m000000/s1
InChIKeyLBLBITRYDKZFGR-WTCPGXCSSA-N
MW2311.71 g/mol
LogP20.14
Rot. Bonds11

About (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 159301910) has the molecular formula C134H127N33O7 and a molecular weight of 2311.71 g/mol. Its IUPAC name is (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID159301910
Molecular FormulaC134H127N33O7
Molecular Weight2311.71 g/mol
Exact Mass2310.06
IUPAC Name(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4C)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C#N)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(N)=O)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C25H22N4O.C24H23N5O.C23H23N7O.C21H20N4O2.C21H18N4O.C20H21N9O/c1-16-19-9-10-21-23(25(19,2)15-20(26-3)22(16)30)28-24(17-11-13-27-14-12-17)29(21)18-7-5-4-6-8-18;1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-8-6-5-7-9-16)29(20)17-13-26-28(4)14-17;1-13-8-6-7-9-15(13)21-25-20-18(30(21)22-26-28-29(5)27-22)11-10-16-14(2)19(31)17(24-4)12-23(16,20)3;1-12-14-9-10-16-18(21(14,2)11-15(23-3)17(12)26)24-20(19(22)27)25(16)13-7-5-4-6-8-13;1-13-15-9-10-17-20(21(15,2)11-16(23-3)19(13)26)24-18(12-22)25(17)14-7-5-4-6-8-14;1-11-13-6-7-15-17(20(13,2)8-14(21-3)16(11)30)23-18(12-9-22-27(4)10-12)29(15)19-24-26-28(5)25-19/h4-8,11-16,19H,9-10H2,1-2H3;5-9,12-15,18H,10-11H2,1-2,4H3;6-9,12,14,16H,10-11H2,1-3,5H3;4-8,11-12,14H,9-10H2,1-2H3,(H2,22,27);4-8,11,13,15H,9-10H2,1-2H3;8-11,13H,6-7H2,1-2,4-5H3/t16-,19-,25-;15-,18-,24-;14-,16-,23-;12-,14-,21-;13-,15-,21-;11-,13-,20-/m000000/s1
InChIKeyLBLBITRYDKZFGR-WTCPGXCSSA-N
XLogP20.14
TPSA438.11 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds11
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002311.71
LogP ≤ 520.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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Related Compounds

5-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide
CID 157717904
1-[3-[4-Amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidin-1-yl]ethanone;[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 89520890
3,3-Dimethyl-1-(1-methylimidazol-4-yl)-6-(6-methyl-3-pyridinyl)indol-2-one;3,3-dimethyl-1-(1-methylpyrazol-3-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one;1-(1,5-dimethylpyrazol-3-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one
CID 118611545
(5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496317
6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 123373985
(5aR,9aS)-6-[(5aS,6S,9aR)-8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 132095572
(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 140868765
(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 140868782
2-[2-(3,5-dimethylphenyl)-5-[5-(6-ethyl-5-methyl-3,4-dihydropyridin-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-imidazol-1-yl-3H-isoindol-1-one
CID 142310002
(5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 148633211
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
CID 154956845
1-[1-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]piperidin-3-yl]-3-phenylpropan-2-one;N-[6-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-2-phenylacetamide;1-[1-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]pyrazol-4-yl]-3-phenylpropan-2-one;N-[4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]pyrimidin-2-yl]-2-phenylacetamide;1-[1-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]pyrrolidin-3-yl]-3-phenylpropan-2-one
CID 157067298

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 159301910) is (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4C)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C#N)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(N)=O)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is LBLBITRYDKZFGR-WTCPGXCSSA-N. The full InChI is InChI=1S/C25H22N4O.C24H23N5O.C23H23N7O.C21H20N4O2.C21H18N4O.C20H21N9O/c1-16-19-9-10-21-23(25(19,2)15-20(26-3)22(16)30)28-24(17-11-13-27-14-12-17)29(21)18-7-5-4-6-8-18;1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-8-6-5-7-9-16)29(20)17-13-26-28(4)14-17;1-13-8-6-7-9-15(13)21-25-20-18(30(21)22-26-28-29(5)27-22)11-10-16-14(2)19(31)17(24-4)12-23(16,20)3;1-12-14-9-10-16-18(21(14,2)11-15(23-3)17(12)26)24-20(19(22)27)25(16)13-7-5-4-6-8-13;1-13-15-9-10-17-20(21(15,2)11-16(23-3)19(13)26)24-18(12-22)25(17)14-7-5-4-6-8-14;1-11-13-6-7-15-17(20(13,2)8-14(21-3)16(11)30)23-18(12-9-22-27(4)10-12)29(15)19-24-26-28(5)25-19/h4-8,11-16,19H,9-10H2,1-2H3;5-9,12-15,18H,10-11H2,1-2,4H3;6-9,12,14,16H,10-11H2,1-3,5H3;4-8,11-12,14H,9-10H2,1-2H3,(H2,22,27);4-8,11,13,15H,9-10H2,1-2H3;8-11,13H,6-7H2,1-2,4-5H3/t16-,19-,25-;15-,18-,24-;14-,16-,23-;12-,14-,21-;13-,15-,21-;11-,13-,20-/m000000/s1.
What are the key properties of (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2311.71 g/mol, XLogP of 20.14, 11 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carbonitrile;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2-carboxamide;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 159301910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).