(5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C26H31N3O2 — CID 147606596

IUPAC(5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C26H31N3O2/c1-16(2)18-6-8-19(9-7-18)25-28-24-22(29(25)12-13-31-5)11-10-21-17(3)23(30)20(15-27)14-26(21,24)4/h6-9,14,16-17,21H,10-13H2,1-5H3/t17-,21-,26-/m1/s1
InChIKeyGBELTDLEKCULAO-HIIGZGGBSA-N
MW417.55 g/mol
LogP4.81
Rot. Bonds5

About (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 147606596) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID147606596
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C26H31N3O2/c1-16(2)18-6-8-19(9-7-18)25-28-24-22(29(25)12-13-31-5)11-10-21-17(3)23(30)20(15-27)14-26(21,24)4/h6-9,14,16-17,21H,10-13H2,1-5H3/t17-,21-,26-/m1/s1
InChIKeyGBELTDLEKCULAO-HIIGZGGBSA-N
XLogP4.81
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile 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
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
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-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496304
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N-methylpropanamide
CID 122496305
(5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496306
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)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile
CID 122496326

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 147606596) is (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is COCCn1c(-c2ccc(C(C)C)cc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.
What is the InChIKey of (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is GBELTDLEKCULAO-HIIGZGGBSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-16(2)18-6-8-19(9-7-18)25-28-24-22(29(25)12-13-31-5)11-10-21-17(3)23(30)20(15-27)14-26(21,24)4/h6-9,14,16-17,21H,10-13H2,1-5H3/t17-,21-,26-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 417.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(2-methoxyethyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 147606596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).