(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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C121H129N17O8 — CID 158610591

About (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 158610591) has the molecular formula C121H129N17O8 and a molecular weight of 1949.47 g/mol. Its IUPAC name is (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

• Compound Name: (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• PubChem CID: 158610591
• Molecular Formula: C121H129N17O8
• Molecular Weight: 1949.47 g/mol
• Exact Mass: 1948.02
• IUPAC Name: (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• SMILES: [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)O)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(CCO)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C29H29N3O2.C26H29N3O.C25H27N3O2.C22H23N3O2.C19H21N5O/c1-20-23-14-15-25-28(29(23,2)18-24(30-3)27(20)33)31-26(32(25)22-12-8-5-9-13-22)16-17-34-19-21-10-6-4-7-11-21;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(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;1-14-16-9-10-18-21(22(16,2)13-17(23-3)20(14)27)24-19(11-12-26)25(18)15-7-5-4-6-8-15;1-11-14-6-7-16-18(19(14,3)8-15(20-4)17(11)25)22-12(2)24(16)13-9-21-23(5)10-13/h4-13,18,20,23H,14-17,19H2,1-2H3;7-9,14-15,17,21H,1,10-13H2,2-5H3;6-8,13-14,16,20,29H,1,9-12H2,2-4H3;4-8,13-14,16,26H,9-12H2,1-2H3;8-11,14H,6-7H2,1-3,5H3/t20-,23-,29-;17-,21-,26-;16-,20-,25-;14-,16-,22-;11-,14-,19-/m00000/s1
• InChIKey: HWUDIIIEWRIETK-GUUZKNCASA-N
• XLogP: 22.04
• TPSA: 263.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1949.47
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hydroxybut-3-enyl)phenyl]-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The IUPAC name of (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 158610591) is (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

What is the SMILES notation for (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The canonical SMILES for (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [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)O)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(CCO)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The InChIKey is HWUDIIIEWRIETK-GUUZKNCASA-N. The full InChI is InChI=1S/C29H29N3O2.C26H29N3O.C25H27N3O2.C22H23N3O2.C19H21N5O/c1-20-23-14-15-25-28(29(23,2)18-24(30-3)27(20)33)31-26(32(25)22-12-8-5-9-13-22)16-17-34-19-21-10-6-4-7-11-21;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(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;1-14-16-9-10-18-21(22(16,2)13-17(23-3)20(14)27)24-19(11-12-26)25(18)15-7-5-4-6-8-15;1-11-14-6-7-16-18(19(14,3)8-15(20-4)17(11)25)22-12(2)24(16)13-9-21-23(5)10-13/h4-13,18,20,23H,14-17,19H2,1-2H3;7-9,14-15,17,21H,1,10-13H2,2-5H3;6-8,13-14,16,20,29H,1,9-12H2,2-4H3;4-8,13-14,16,26H,9-12H2,1-2H3;8-11,14H,6-7H2,1-3,5H3/t20-,23-,29-;17-,21-,26-;16-,20-,25-;14-,16-,22-;11-,14-,19-/m00000/s1.

What are the key properties of (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 1949.47 g/mol, XLogP of 22.04, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (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)-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-3-phenyl-2-(2-phenylmethoxyethyl)-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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 158610591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).