(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C29H29N3O2 — CID 140868774

IUPAC(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C29H29N3O2/c1-20-23-14-15-25-28(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/h4-13,18,20,23H,14-17,19H2,1-2H3/t20-,23-,29-/m0/s1
InChIKeyMJDOWRHQFWJWAJ-JHBZDSIHSA-N
MW451.57 g/mol
LogP5.47
Rot. Bonds6

About (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-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 140868774) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID140868774
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C29H29N3O2/c1-20-23-14-15-25-28(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/h4-13,18,20,23H,14-17,19H2,1-2H3/t20-,23-,29-/m0/s1
InChIKeyMJDOWRHQFWJWAJ-JHBZDSIHSA-N
XLogP5.47
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.47
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'}

Analyze (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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Related Compounds

(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-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate
CID 122496302
(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
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496331
(5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496332
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 147602335
(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153375625

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 140868774) is (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [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-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is MJDOWRHQFWJWAJ-JHBZDSIHSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-20-23-14-15-25-28(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/h4-13,18,20,23H,14-17,19H2,1-2H3/t20-,23-,29-/m0/s1.
What are the key properties of (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-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 451.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 140868774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).