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

C32H35N3O2 — CID 153379860

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCC(C)c1ccc(-c2nc3c(n2CCOCc2ccccc2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1
InChIInChI=1S/C32H35N3O2/c1-21(2)24-10-12-25(13-11-24)31-34-30-28(35(31)16-17-37-20-23-8-6-5-7-9-23)15-14-27-22(3)29(36)26(19-33)18-32(27,30)4/h5-13,18,21-22,27H,14-17,20H2,1-4H3/t22-,27-,32-/m1/s1
InChIKeyRFSCCSNHBHZTIT-ZGJWRPMSSA-N
MW493.65 g/mol
LogP6.38
Rot. Bonds7

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

(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 153379860) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID153379860
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCC(C)c1ccc(-c2nc3c(n2CCOCc2ccccc2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1
InChIInChI=1S/C32H35N3O2/c1-21(2)24-10-12-25(13-11-24)31-34-30-28(35(31)16-17-37-20-23-8-6-5-7-9-23)15-14-27-22(3)29(36)26(19-33)18-32(27,30)4/h5-13,18,21-22,27H,14-17,20H2,1-4H3/t22-,27-,32-/m1/s1
InChIKeyRFSCCSNHBHZTIT-ZGJWRPMSSA-N
XLogP6.38
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 153379860) is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is CC(C)c1ccc(-c2nc3c(n2CCOCc2ccccc2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is RFSCCSNHBHZTIT-ZGJWRPMSSA-N. The full InChI is InChI=1S/C32H35N3O2/c1-21(2)24-10-12-25(13-11-24)31-34-30-28(35(31)16-17-37-20-23-8-6-5-7-9-23)15-14-27-22(3)29(36)26(19-33)18-32(27,30)4/h5-13,18,21-22,27H,14-17,20H2,1-4H3/t22-,27-,32-/m1/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 493.65 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153379860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).