(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C138H155N15O6 — CID 157147432

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILESCC(C)c1ccc(-c2nc3c(n2CCOCc2ccccc2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.CC(C)c1ccc(-c2nc3c(n2Cc2ccccc2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.CCCn1c(-c2ccc(C(C)C)cc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(C(C)C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(C)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H35N3O2.C30H31N3O.2C26H31N3O.C24H27N3O/c1-21(2)24-10-12-25(13-11-24)31-34-30-28(35(31)16-17-37-20-23-8-6-5-7-9-23)15-14-27-22(3)29(36)26(19-33)18-32(27,30)4;1-19(2)22-10-12-23(13-11-22)29-32-28-26(33(29)18-21-8-6-5-7-9-21)15-14-25-20(3)27(34)24(17-31)16-30(25,28)4;1-15(2)18-8-10-19(11-9-18)25-28-24-22(29(25)16(3)4)13-12-20-17(5)23(30)21(27-7)14-26(20,24)6;1-6-13-29-22-12-11-21-17(4)23(30)20(15-27)14-26(21,5)24(22)28-25(29)19-9-7-18(8-10-19)16(2)3;1-14(2)16-7-9-17(10-8-16)23-26-22-20(27(23)6)12-11-18-15(3)21(28)19(25-5)13-24(18,22)4/h5-13,18,21-22,27H,14-17,20H2,1-4H3;5-13,16,19-20,25H,14-15,18H2,1-4H3;8-11,14-17,20H,12-13H2,1-6H3;7-10,14,16-17,21H,6,11-13H2,1-5H3;7-10,13-15,18H,11-12H2,1-4,6H3/t22-,27-,32-;20-,25-,30-;17-,20-,26-;17-,21-,26-;15-,18-,24-/m11111/s1
InChIKeyAKWDHTAHIINRBK-DBMFAKHJSA-N
MW2119.86 g/mol
LogP29.31
Rot. Bonds20

About (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 157147432) has the molecular formula C138H155N15O6 and a molecular weight of 2119.86 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID157147432
Molecular FormulaC138H155N15O6
Molecular Weight2119.86 g/mol
Exact Mass2118.23
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILESCC(C)c1ccc(-c2nc3c(n2CCOCc2ccccc2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.CC(C)c1ccc(-c2nc3c(n2Cc2ccccc2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.CCCn1c(-c2ccc(C(C)C)cc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(C(C)C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(C)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H35N3O2.C30H31N3O.2C26H31N3O.C24H27N3O/c1-21(2)24-10-12-25(13-11-24)31-34-30-28(35(31)16-17-37-20-23-8-6-5-7-9-23)15-14-27-22(3)29(36)26(19-33)18-32(27,30)4;1-19(2)22-10-12-23(13-11-22)29-32-28-26(33(29)18-21-8-6-5-7-9-21)15-14-25-20(3)27(34)24(17-31)16-30(25,28)4;1-15(2)18-8-10-19(11-9-18)25-28-24-22(29(25)16(3)4)13-12-20-17(5)23(30)21(27-7)14-26(20,24)6;1-6-13-29-22-12-11-21-17(4)23(30)20(15-27)14-26(21,5)24(22)28-25(29)19-9-7-18(8-10-19)16(2)3;1-14(2)16-7-9-17(10-8-16)23-26-22-20(27(23)6)12-11-18-15(3)21(28)19(25-5)13-24(18,22)4/h5-13,18,21-22,27H,14-17,20H2,1-4H3;5-13,16,19-20,25H,14-15,18H2,1-4H3;8-11,14-17,20H,12-13H2,1-6H3;7-10,14,16-17,21H,6,11-13H2,1-5H3;7-10,13-15,18H,11-12H2,1-4,6H3/t22-,27-,32-;20-,25-,30-;17-,20-,26-;17-,21-,26-;15-,18-,24-/m11111/s1
InChIKeyAKWDHTAHIINRBK-DBMFAKHJSA-N
XLogP29.31
TPSA263.77 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002119.86
LogP ≤ 529.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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Related Compounds

(5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153375646
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153379860
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 156685486
(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 157513374
(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 158526315
5,5-dimethyl-3-[(E)-2-[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]ethenyl]cyclohex-2-en-1-one;2-[5,5-dimethyl-3-[(E)-2-[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]acetaldehyde;2-[5,5-dimethyl-3-[(E)-2-[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]acetonitrile;2-[4-[3-[5,5-dimethyl-3-[(E)-2-[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-[1-hydroxy-5,5-dimethyl-3-[(E)-2-[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]ethenyl]cyclohex-2-en-1-yl]acetonitrile
CID 159267707
(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 161069283

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 157147432) is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is CC(C)c1ccc(-c2nc3c(n2CCOCc2ccccc2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.CC(C)c1ccc(-c2nc3c(n2Cc2ccccc2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.CCCn1c(-c2ccc(C(C)C)cc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(C(C)C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(C)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is AKWDHTAHIINRBK-DBMFAKHJSA-N. The full InChI is InChI=1S/C32H35N3O2.C30H31N3O.2C26H31N3O.C24H27N3O/c1-21(2)24-10-12-25(13-11-24)31-34-30-28(35(31)16-17-37-20-23-8-6-5-7-9-23)15-14-27-22(3)29(36)26(19-33)18-32(27,30)4;1-19(2)22-10-12-23(13-11-22)29-32-28-26(33(29)18-21-8-6-5-7-9-21)15-14-25-20(3)27(34)24(17-31)16-30(25,28)4;1-15(2)18-8-10-19(11-9-18)25-28-24-22(29(25)16(3)4)13-12-20-17(5)23(30)21(27-7)14-26(20,24)6;1-6-13-29-22-12-11-21-17(4)23(30)20(15-27)14-26(21,5)24(22)28-25(29)19-9-7-18(8-10-19)16(2)3;1-14(2)16-7-9-17(10-8-16)23-26-22-20(27(23)6)12-11-18-15(3)21(28)19(25-5)13-24(18,22)4/h5-13,18,21-22,27H,14-17,20H2,1-4H3;5-13,16,19-20,25H,14-15,18H2,1-4H3;8-11,14-17,20H,12-13H2,1-6H3;7-10,14,16-17,21H,6,11-13H2,1-5H3;7-10,13-15,18H,11-12H2,1-4,6H3/t22-,27-,32-;20-,25-,30-;17-,20-,26-;17-,21-,26-;15-,18-,24-/m11111/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2119.86 g/mol, XLogP of 29.31, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-benzyl-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-propan-2-yl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 157147432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).