2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

C33H45N7O2Si — CID 58386942

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILES[C-]#[N+]N=C1N(C)CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)c2)CN1C
InChIInChI=1S/C33H45N7O2Si/c1-33(2)13-11-24(12-14-33)29-17-25(27-20-38(4)32(37-35-3)39(5)21-27)9-10-26(29)18-30(41)31-36-28(19-34)22-40(31)23-42-15-16-43(6,7)8/h9-11,17,22,27H,12-16,18,20-21,23H2,1-2,4-8H3/b37-32-
InChIKeySEEVJEPYZKODBK-FTTXPQLCSA-N
MW599.86 g/mol
LogP6.24
Rot. Bonds10

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (PubChem CID 58386942) has the molecular formula C33H45N7O2Si and a molecular weight of 599.86 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
PubChem CID58386942
Molecular FormulaC33H45N7O2Si
Molecular Weight599.86 g/mol
Exact Mass599.34
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILES[C-]#[N+]N=C1N(C)CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)c2)CN1C
InChIInChI=1S/C33H45N7O2Si/c1-33(2)13-11-24(12-14-33)29-17-25(27-20-38(4)32(37-35-3)39(5)21-27)9-10-26(29)18-30(41)31-36-28(19-34)22-40(31)23-42-15-16-43(6,7)8/h9-11,17,22,27H,12-16,18,20-21,23H2,1-2,4-8H3/b37-32-
InChIKeySEEVJEPYZKODBK-FTTXPQLCSA-N
XLogP6.24
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.86
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (CID 58386942) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is [C-]#[N+]N=C1N(C)CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)c2)CN1C.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The InChIKey is SEEVJEPYZKODBK-FTTXPQLCSA-N. The full InChI is InChI=1S/C33H45N7O2Si/c1-33(2)13-11-24(12-14-33)29-17-25(27-20-38(4)32(37-35-3)39(5)21-27)9-10-26(29)18-30(41)31-36-28(19-34)22-40(31)23-42-15-16-43(6,7)8/h9-11,17,22,27H,12-16,18,20-21,23H2,1-2,4-8H3/b37-32-.
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile has a molecular weight of 599.86 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is sourced from PubChem (CID 58386942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).