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

C31H31N3O3 — CID 140868811

IUPAC3-[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
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
InChIInChI=1S/C31H31N3O3/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/h5-8,10,12-14,18-20,25H,9,11,15-17H2,1-3H3/t20-,25-,31-/m0/s1
InChIKeyHRNUDQJHDHJZIJ-SVTMICPESA-N
MW493.61 g/mol
LogP5.88
Rot. Bonds6

About 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

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 (PubChem CID 140868811) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID140868811
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name3-[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
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
InChIInChI=1S/C31H31N3O3/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/h5-8,10,12-14,18-20,25H,9,11,15-17H2,1-3H3/t20-,25-,31-/m0/s1
InChIKeyHRNUDQJHDHJZIJ-SVTMICPESA-N
XLogP5.88
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 4-(4-(2-ethyl-4,5-diphenyl-1H-imidazol-1-yl)phenyl)butanoate
CID 44589102
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496296
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496298
methyl 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoate
CID 122496299
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide
CID 122496300
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide
CID 122496301
3-[3-[(5aS,6S,9aR)-8-cyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate
CID 122496302
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide
CID 122496307
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(2-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496321
(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496322
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496323
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is HRNUDQJHDHJZIJ-SVTMICPESA-N. The full InChI is InChI=1S/C31H31N3O3/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/h5-8,10,12-14,18-20,25H,9,11,15-17H2,1-3H3/t20-,25-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.61 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140868811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).