(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C112H124N12O5 — CID 161069283

IUPAC(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCC)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCOCc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H35N3O2.C30H31N3O.C26H31N3O.C24H27N3O/c1-21(2)24-11-13-25(14-12-24)31-34-30-28(35(31)17-18-37-20-23-9-7-6-8-10-23)16-15-26-22(3)29(36)27(33-5)19-32(26,30)4;1-19(2)22-11-13-23(14-12-22)29-32-28-26(33(29)18-21-9-7-6-8-10-21)16-15-24-20(3)27(34)25(31-5)17-30(24,28)4;1-7-14-29-22-13-12-20-17(4)23(30)21(27-6)15-26(20,5)24(22)28-25(29)19-10-8-18(9-11-19)16(2)3;1-14(2)16-7-9-17(10-8-16)23-26-22-20(27(23)6)12-11-18-15(3)21(28)19(25-5)13-24(18,22)4/h6-14,19,21-22,26H,15-18,20H2,1-4H3;6-14,17,19-20,24H,15-16,18H2,1-4H3;8-11,15-17,20H,7,12-14H2,1-5H3;7-10,13-15,18H,11-12H2,1-4,6H3/t22-,26-,32-;20-,24-,30-;17-,20-,26-;15-,18-,24-/m1111/s1
InChIKeyUELCZKCVSCYBCH-XGZKCLIWSA-N
MW1718.30 g/mol
LogP24.27
Rot. Bonds17

About (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 161069283) has the molecular formula C112H124N12O5 and a molecular weight of 1718.30 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID161069283
Molecular FormulaC112H124N12O5
Molecular Weight1718.30 g/mol
Exact Mass1716.98
IUPAC Name(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCC)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCOCc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H35N3O2.C30H31N3O.C26H31N3O.C24H27N3O/c1-21(2)24-11-13-25(14-12-24)31-34-30-28(35(31)17-18-37-20-23-9-7-6-8-10-23)16-15-26-22(3)29(36)27(33-5)19-32(26,30)4;1-19(2)22-11-13-23(14-12-22)29-32-28-26(33(29)18-21-9-7-6-8-10-21)16-15-24-20(3)27(34)25(31-5)17-30(24,28)4;1-7-14-29-22-13-12-20-17(4)23(30)21(27-6)15-26(20,5)24(22)28-25(29)19-10-8-18(9-11-19)16(2)3;1-14(2)16-7-9-17(10-8-16)23-26-22-20(27(23)6)12-11-18-15(3)21(28)19(25-5)13-24(18,22)4/h6-14,19,21-22,26H,15-18,20H2,1-4H3;6-14,17,19-20,24H,15-16,18H2,1-4H3;8-11,15-17,20H,7,12-14H2,1-5H3;7-10,13-15,18H,11-12H2,1-4,6H3/t22-,26-,32-;20-,24-,30-;17-,20-,26-;15-,18-,24-/m1111/s1
InChIKeyUELCZKCVSCYBCH-XGZKCLIWSA-N
XLogP24.27
TPSA166.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.30
LogP ≤ 524.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 161069283) is (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCC)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCOCc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is UELCZKCVSCYBCH-XGZKCLIWSA-N. The full InChI is InChI=1S/C32H35N3O2.C30H31N3O.C26H31N3O.C24H27N3O/c1-21(2)24-11-13-25(14-12-24)31-34-30-28(35(31)17-18-37-20-23-9-7-6-8-10-23)16-15-26-22(3)29(36)27(33-5)19-32(26,30)4;1-19(2)22-11-13-23(14-12-22)29-32-28-26(33(29)18-21-9-7-6-8-10-21)16-15-24-20(3)27(34)25(31-5)17-30(24,28)4;1-7-14-29-22-13-12-20-17(4)23(30)21(27-6)15-26(20,5)24(22)28-25(29)19-10-8-18(9-11-19)16(2)3;1-14(2)16-7-9-17(10-8-16)23-26-22-20(27(23)6)12-11-18-15(3)21(28)19(25-5)13-24(18,22)4/h6-14,19,21-22,26H,15-18,20H2,1-4H3;6-14,17,19-20,24H,15-16,18H2,1-4H3;8-11,15-17,20H,7,12-14H2,1-5H3;7-10,13-15,18H,11-12H2,1-4,6H3/t22-,26-,32-;20-,24-,30-;17-,20-,26-;15-,18-,24-/m1111/s1.
What are the key properties of (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 1718.30 g/mol, XLogP of 24.27, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-3,6,9a-trimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 161069283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).