(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

C32H35N3O2 — CID 156685486

IUPAC(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
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCOCc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H35N3O2/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/h6-14,19,21-22,26H,15-18,20H2,1-4H3/t22-,26-,32-/m1/s1
InChIKeySNCHJYFHFKUBDE-CWCNGCKHSA-N
MW493.65 g/mol
LogP6.73
Rot. Bonds7

About (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-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 156685486) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156685486
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
IUPAC Name(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
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCOCc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H35N3O2/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/h6-14,19,21-22,26H,15-18,20H2,1-4H3/t22-,26-,32-/m1/s1
InChIKeySNCHJYFHFKUBDE-CWCNGCKHSA-N
XLogP6.73
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496298
(5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153375646
(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 156685444
Tert.butyl 4'-[(2-methoxymethyl-benzimidazol-1-yl)-methyl]biphenyl-2-carboxylate
CID 15069132
methyl 4-[[butyl-(3-butyl-6,6-dimethyl-2-phenyl-5,7-dihydro-4H-benzimidazol-4-yl)amino]methyl]benzoate
CID 16051213
Tert.butyl 4'-[(2-(2,2-dimethylpropyl)-5,6-dimethyl-benzimidazol-1-yl)-methyl]biphenyl-2-carboxylate
CID 67572548
(5aS,6S,9aS)-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
CID 134486057
(5aS,6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 134487332
(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 140868774
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
CID 140868811
Benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate
CID 141410028
(6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 145138847

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 156685486) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCOCc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (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?
The InChIKey is SNCHJYFHFKUBDE-CWCNGCKHSA-N. The full InChI is InChI=1S/C32H35N3O2/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/h6-14,19,21-22,26H,15-18,20H2,1-4H3/t22-,26-,32-/m1/s1.
What are the key properties of (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-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 493.65 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156685486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).