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

C101H110N14O5 — CID 162198550

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

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 162198550) has the molecular formula C101H110N14O5 and a molecular weight of 1600.08 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

• Compound Name: (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• PubChem CID: 162198550
• Molecular Formula: C101H110N14O5
• Molecular Weight: 1600.08 g/mol
• Exact Mass: 1598.88
• IUPAC Name: (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• SMILES: Cc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C(=O)C(C(N)=O)=C[C@]21C.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4ccc(-c5ccccc5)cc4)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)NC)c4)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C27H32N4O.C27H25N3O.C26H30N4O.C21H23N3O2/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;1-17-22-14-15-24-26(27(22,3)16-23(28-4)25(17)31)29-18(2)30(24)21-12-10-20(11-13-21)19-8-6-5-7-9-19;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;1-12-16-9-10-17-19(21(16,3)11-15(18(12)25)20(22)26)23-13(2)24(17)14-7-5-4-6-8-14/h8-10,15-16,18,22H,1,11-14H2,2-4,6-7H3;5-13,16-17,22H,14-15H2,1-3H3;7-9,14-15,17,21,27H,1,10-13H2,2-5H3;4-8,11-12,16H,9-10H2,1-3H3,(H2,22,26)/t18-,22-,27-;17-,22-,27-;17-,21-,26-;12-,16-,21-/m0000/s1
• InChIKey: ZRGSEUAUZSFCJR-ZPEWKDTPSA-N
• XLogP: 18.04
• TPSA: 211.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.08
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 162198550) is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

What is the SMILES notation for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is Cc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C(=O)C(C(N)=O)=C[C@]21C.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4ccc(-c5ccccc5)cc4)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)NC)c4)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The InChIKey is ZRGSEUAUZSFCJR-ZPEWKDTPSA-N. The full InChI is InChI=1S/C27H32N4O.C27H25N3O.C26H30N4O.C21H23N3O2/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;1-17-22-14-15-24-26(27(22,3)16-23(28-4)25(17)31)29-18(2)30(24)21-12-10-20(11-13-21)19-8-6-5-7-9-19;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;1-12-16-9-10-17-19(21(16,3)11-15(18(12)25)20(22)26)23-13(2)24(17)14-7-5-4-6-8-14/h8-10,15-16,18,22H,1,11-14H2,2-4,6-7H3;5-13,16-17,22H,14-15H2,1-3H3;7-9,14-15,17,21,27H,1,10-13H2,2-5H3;4-8,11-12,16H,9-10H2,1-3H3,(H2,22,26)/t18-,22-,27-;17-,22-,27-;17-,21-,26-;12-,16-,21-/m0000/s1.

What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 1600.08 g/mol, XLogP of 18.04, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(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-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 162198550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).