(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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C125H125N23O8 — CID 158226495

About (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 158226495) has the molecular formula C125H125N23O8 and a molecular weight of 2077.53 g/mol. Its IUPAC name is (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

• Compound Name: (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• PubChem CID: 158226495
• Molecular Formula: C125H125N23O8
• Molecular Weight: 2077.53 g/mol
• Exact Mass: 2076.01
• IUPAC Name: (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• SMILES: [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4cccc(CCCOC(C)=O)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4ccccc4)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(CCOCc4ccccc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C31H31N3O3.C29H29N3O2.C24H23N5O.C22H21N7O.C19H21N5O/c1-20-25-15-16-27-29(31(25,3)19-26(32-4)28(20)36)33-30(23-12-6-5-7-13-23)34(27)24-14-8-10-22(18-24)11-9-17-37-21(2)35;1-20-23-14-15-25-28(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;1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-13-26-28(4)14-16)29(20)17-8-6-5-7-9-17;1-13-15-10-11-17-19(22(15,2)12-16(23-3)18(13)30)24-20(14-8-6-5-7-9-14)29(17)21-25-27-28(4)26-21;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/h5-8,10,12-14,18-20,25H,9,11,15-17H2,1-3H3;4-13,18,20,23H,14-17,19H2,1-2H3;5-9,12-15,18H,10-11H2,1-2,4H3;5-9,12-13,15H,10-11H2,1-2,4H3;8-11,14H,6-7H2,1-3,5H3/t20-,25-,31-;20-,23-,29-;15-,18-,24-;13-,15-,22-;11-,14-,19-/m00000/s1
• InChIKey: GDVZOZCZVBGMJM-VBLDAEFKSA-N
• XLogP: 21.13
• TPSA: 311.02 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2077.53
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The IUPAC name of (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 158226495) is (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

What is the SMILES notation for (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The canonical SMILES for (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4cccc(CCCOC(C)=O)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4ccccc4)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(CCOCc4ccccc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The InChIKey is GDVZOZCZVBGMJM-VBLDAEFKSA-N. The full InChI is InChI=1S/C31H31N3O3.C29H29N3O2.C24H23N5O.C22H21N7O.C19H21N5O/c1-20-25-15-16-27-29(31(25,3)19-26(32-4)28(20)36)33-30(23-12-6-5-7-13-23)34(27)24-14-8-10-22(18-24)11-9-17-37-21(2)35;1-20-23-14-15-25-28(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;1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-13-26-28(4)14-16)29(20)17-8-6-5-7-9-17;1-13-15-10-11-17-19(22(15,2)12-16(23-3)18(13)30)24-20(14-8-6-5-7-9-14)29(17)21-25-27-28(4)26-21;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/h5-8,10,12-14,18-20,25H,9,11,15-17H2,1-3H3;4-13,18,20,23H,14-17,19H2,1-2H3;5-9,12-15,18H,10-11H2,1-2,4H3;5-9,12-13,15H,10-11H2,1-2,4H3;8-11,14H,6-7H2,1-3,5H3/t20-,25-,31-;20-,23-,29-;15-,18-,24-;13-,15-,22-;11-,14-,19-/m00000/s1.

What are the key properties of (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

(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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2077.53 g/mol, XLogP of 21.13, 17 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (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;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 158226495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).