(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C122H134N26O5 — CID 158022383

IUPAC(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-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(-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(-c4cccc(CCC(=C)N(C)C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)N)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)NC)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C27H32N4O.C26H30N4O.C25H28N4O.C24H23N5O.C20H21N9O/c1-17(30(6)7)11-12-20-9-8-10-21(15-20)31-19(3)29-26-24(31)14-13-22-18(2)25(32)23(28-5)16-27(22,26)4;1-16(27-5)10-11-19-8-7-9-20(14-19)30-18(3)29-25-23(30)13-12-21-17(2)24(31)22(28-6)15-26(21,25)4;1-15(26)9-10-18-7-6-8-19(13-18)29-17(3)28-24-22(29)12-11-20-16(2)23(30)21(27-5)14-25(20,24)4;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;1-11-13-6-7-15-17(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/h8-10,15-16,18,22H,1,11-14H2,2-4,6-7H3;7-9,14-15,17,21,27H,1,10-13H2,2-5H3;6-8,13-14,16,20H,1,9-12,26H2,2-4H3;5-9,12-15,18H,10-11H2,1-2,4H3;8-11,13H,6-7H2,1-2,4-5H3/t18-,22-,27-;17-,21-,26-;16-,20-,25-;15-,18-,24-;11-,13-,20-/m00000/s1
InChIKeyFGFBDCJOOHREGA-TVCLSQJASA-N
MW2044.59 g/mol
LogP19.90
Rot. Bonds18

About (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 158022383) has the molecular formula C122H134N26O5 and a molecular weight of 2044.59 g/mol. Its IUPAC name is (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID158022383
Molecular FormulaC122H134N26O5
Molecular Weight2044.59 g/mol
Exact Mass2043.10
IUPAC Name(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-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(-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(-c4cccc(CCC(=C)N(C)C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)N)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)NC)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C27H32N4O.C26H30N4O.C25H28N4O.C24H23N5O.C20H21N9O/c1-17(30(6)7)11-12-20-9-8-10-21(15-20)31-19(3)29-26-24(31)14-13-22-18(2)25(32)23(28-5)16-27(22,26)4;1-16(27-5)10-11-19-8-7-9-20(14-19)30-18(3)29-25-23(30)13-12-21-17(2)24(31)22(28-6)15-26(21,25)4;1-15(26)9-10-18-7-6-8-19(13-18)29-17(3)28-24-22(29)12-11-20-16(2)23(30)21(27-5)14-25(20,24)4;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;1-11-13-6-7-15-17(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/h8-10,15-16,18,22H,1,11-14H2,2-4,6-7H3;7-9,14-15,17,21,27H,1,10-13H2,2-5H3;6-8,13-14,16,20H,1,9-12,26H2,2-4H3;5-9,12-15,18H,10-11H2,1-2,4H3;8-11,13H,6-7H2,1-2,4-5H3/t18-,22-,27-;17-,21-,26-;16-,20-,25-;15-,18-,24-;11-,13-,20-/m00000/s1
InChIKeyFGFBDCJOOHREGA-TVCLSQJASA-N
XLogP19.90
TPSA316.78 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002044.59
LogP ≤ 519.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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Related Compounds

(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 156685498
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
(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
1-N-[3-(1-benzylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N,3-N-dimethylbenzene-1,3-diamine;2-[3-[4-[8-[3-(dimethylamino)anilino]imidazo[1,2-a]pyrazin-3-yl]-1-methylpyrazol-3-yl]phenyl]-1-phenylethanone;3-N,3-N-dimethyl-1-N-[3-[1-(2-methylpropyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]benzene-1,3-diamine
CID 123503954
(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
CID 134486107
(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
(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 140868792
1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one
CID 151008964
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
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 156685505
(5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[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-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 157060621

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 158022383) is (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-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(-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(-c4cccc(CCC(=C)N(C)C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)N)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)NC)c4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is FGFBDCJOOHREGA-TVCLSQJASA-N. The full InChI is InChI=1S/C27H32N4O.C26H30N4O.C25H28N4O.C24H23N5O.C20H21N9O/c1-17(30(6)7)11-12-20-9-8-10-21(15-20)31-19(3)29-26-24(31)14-13-22-18(2)25(32)23(28-5)16-27(22,26)4;1-16(27-5)10-11-19-8-7-9-20(14-19)30-18(3)29-25-23(30)13-12-21-17(2)24(31)22(28-6)15-26(21,25)4;1-15(26)9-10-18-7-6-8-19(13-18)29-17(3)28-24-22(29)12-11-20-16(2)23(30)21(27-5)14-25(20,24)4;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;1-11-13-6-7-15-17(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/h8-10,15-16,18,22H,1,11-14H2,2-4,6-7H3;7-9,14-15,17,21,27H,1,10-13H2,2-5H3;6-8,13-14,16,20H,1,9-12,26H2,2-4H3;5-9,12-15,18H,10-11H2,1-2,4H3;8-11,13H,6-7H2,1-2,4-5H3/t18-,22-,27-;17-,21-,26-;16-,20-,25-;15-,18-,24-;11-,13-,20-/m00000/s1.
What are the key properties of (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2044.59 g/mol, XLogP of 19.90, 18 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 158022383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).