(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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C153H160N20O8 — CID 158474801

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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 158474801) has the molecular formula C153H160N20O8 and a molecular weight of 2407.09 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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• PubChem CID: 158474801
• Molecular Formula: C153H160N20O8
• Molecular Weight: 2407.09 g/mol
• Exact Mass: 2405.27
• 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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• SMILES: [C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(-c5ccccc5)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(-c5cccnc5)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=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)O)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCCO)c4)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C27H25N3O.C26H24N4O.C26H29N3O.C25H28N4O.C25H27N3O2.C24H27N3O2/c1-17-22-13-14-24-26(27(22,3)16-23(28-4)25(17)31)29-18(2)30(24)21-12-8-11-20(15-21)19-9-6-5-7-10-19;1-16-21-10-11-23-25(26(21,3)14-22(27-4)24(16)31)29-17(2)30(23)20-9-5-7-18(13-20)19-8-6-12-28-15-19;1-16(2)10-11-19-8-7-9-20(14-19)29-18(4)28-25-23(29)13-12-21-17(3)24(30)22(27-6)15-26(21,25)5;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(29)9-10-18-7-6-8-19(13-18)28-17(3)27-24-22(28)12-11-20-16(2)23(30)21(26-5)14-25(20,24)4;1-15-19-10-11-21-23(24(19,3)14-20(25-4)22(15)29)26-16(2)27(21)18-9-5-7-17(13-18)8-6-12-28/h5-12,15-17,22H,13-14H2,1-3H3;5-9,12-16,21H,10-11H2,1-3H3;7-9,14-15,17,21H,1,10-13H2,2-5H3;6-8,13-14,16,20H,1,9-12,26H2,2-4H3;6-8,13-14,16,20,29H,1,9-12H2,2-4H3;5,7,9,13-15,19,28H,6,8,10-12H2,1-3H3/t17-,22-,27-;16-,21-,26-;17-,21-,26-;2*16-,20-,25-;15-,19-,24-/m000000/s1
• InChIKey: HGUMLVIEDPGPBQ-DCBDFHKGSA-N
• XLogP: 29.71
• TPSA: 314.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2407.09
LogP ≤ 5	29.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 158474801) 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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(-c5ccccc5)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(-c5cccnc5)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=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)O)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCCO)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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The InChIKey is HGUMLVIEDPGPBQ-DCBDFHKGSA-N. The full InChI is InChI=1S/C27H25N3O.C26H24N4O.C26H29N3O.C25H28N4O.C25H27N3O2.C24H27N3O2/c1-17-22-13-14-24-26(27(22,3)16-23(28-4)25(17)31)29-18(2)30(24)21-12-8-11-20(15-21)19-9-6-5-7-10-19;1-16-21-10-11-23-25(26(21,3)14-22(27-4)24(16)31)29-17(2)30(23)20-9-5-7-18(13-20)19-8-6-12-28-15-19;1-16(2)10-11-19-8-7-9-20(14-19)29-18(4)28-25-23(29)13-12-21-17(3)24(30)22(27-6)15-26(21,25)5;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(29)9-10-18-7-6-8-19(13-18)28-17(3)27-24-22(28)12-11-20-16(2)23(30)21(26-5)14-25(20,24)4;1-15-19-10-11-21-23(24(19,3)14-20(25-4)22(15)29)26-16(2)27(21)18-9-5-7-17(13-18)8-6-12-28/h5-12,15-17,22H,13-14H2,1-3H3;5-9,12-16,21H,10-11H2,1-3H3;7-9,14-15,17,21H,1,10-13H2,2-5H3;6-8,13-14,16,20H,1,9-12,26H2,2-4H3;6-8,13-14,16,20,29H,1,9-12H2,2-4H3;5,7,9,13-15,19,28H,6,8,10-12H2,1-3H3/t17-,22-,27-;16-,21-,26-;17-,21-,26-;2*16-,20-,25-;15-,19-,24-/m000000/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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2407.09 g/mol, XLogP of 29.71, 20 rotatable bonds, 3 hydrogen bond donors, and 22 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-hydroxybut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-(3-methylbut-3-enyl)phenyl]-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;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 158474801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).