(8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide

C27H37N3O3Si — CID 15602913

IUPAC(8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
SMILESCc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3COCC[Si](C)(C)C)c2O1
InChIInChI=1S/C27H37N3O3Si/c1-18-10-8-9-11-20(18)24-13-12-21-22(27(31)29(3)4)16-23-25(26(21)33-24)28-19(2)30(23)17-32-14-15-34(5,6)7/h8-11,16,24H,12-15,17H2,1-7H3/t24-/m0/s1
InChIKeyZGXYPCFFTBGHEU-DEOSSOPVSA-N
MW479.70 g/mol
LogP5.73
Rot. Bonds7

About (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide

(8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide (PubChem CID 15602913) has the molecular formula C27H37N3O3Si and a molecular weight of 479.70 g/mol. Its IUPAC name is (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
PubChem CID15602913
Molecular FormulaC27H37N3O3Si
Molecular Weight479.70 g/mol
Exact Mass479.26
IUPAC Name(8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
SMILESCc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3COCC[Si](C)(C)C)c2O1
InChIInChI=1S/C27H37N3O3Si/c1-18-10-8-9-11-20(18)24-13-12-21-22(27(31)29(3)4)16-23-25(26(21)33-24)28-19(2)30(23)17-32-14-15-34(5,6)7/h8-11,16,24H,12-15,17H2,1-7H3/t24-/m0/s1
InChIKeyZGXYPCFFTBGHEU-DEOSSOPVSA-N
XLogP5.73
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.70
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8S)-N,N,2-trimethyl-8-phenyl-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15604455
(8S)-8-(2-ethylphenyl)-N,N,2,3-tetramethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15602799
(8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 101469045
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone
CID 24996827
7-hydroxy-6-(2-hydroxy-3-phenylpropyl)-N,N,2-trimethyl-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxamide
CID 69135076
(8S)-N,2,3-trimethyl-8-naphthalen-1-yl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15603322
2-cyclopropyl-N,N,3-trimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135071
ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate
CID 69135072
(8S)-N,2,3-trimethyl-8-(2-propan-2-ylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15603116
N,N,2-trimethyl-8-phenyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135096
azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone
CID 15603980
2,5-dimethyl-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 70196598

Frequently Asked Questions

What is the IUPAC name of (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?
The IUPAC name of (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide (CID 15602913) is (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide.
What is the SMILES notation for (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?
The canonical SMILES for (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide is Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3COCC[Si](C)(C)C)c2O1.
What is the InChIKey of (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is ZGXYPCFFTBGHEU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37N3O3Si/c1-18-10-8-9-11-20(18)24-13-12-21-22(27(31)29(3)4)16-23-25(26(21)33-24)28-19(2)30(23)17-32-14-15-34(5,6)7/h8-11,16,24H,12-15,17H2,1-7H3/t24-/m0/s1.
What are the key properties of (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?
(8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 479.70 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N,N,2-trimethyl-8-(2-methylphenyl)-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 15602913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).