12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C30H37N5OSi — CID 58266844

IUPAC12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCCN1CCCCC1c1ccc(-c2cnc3c(c2)c2cc(C#N)ncc2n3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C30H37N5OSi/c1-5-34-13-7-6-8-28(34)23-11-9-22(10-12-23)24-16-27-26-17-25(18-31)32-20-29(26)35(30(27)33-19-24)21-36-14-15-37(2,3)4/h9-12,16-17,19-20,28H,5-8,13-15,21H2,1-4H3
InChIKeyGPEHLIRLOKUNFU-UHFFFAOYSA-N
MW511.75 g/mol
LogP6.98
Rot. Bonds8

About 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266844) has the molecular formula C30H37N5OSi and a molecular weight of 511.75 g/mol. Its IUPAC name is 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266844
Molecular FormulaC30H37N5OSi
Molecular Weight511.75 g/mol
Exact Mass511.28
IUPAC Name12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCCN1CCCCC1c1ccc(-c2cnc3c(c2)c2cc(C#N)ncc2n3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C30H37N5OSi/c1-5-34-13-7-6-8-28(34)23-11-9-22(10-12-23)24-16-27-26-17-25(18-31)32-20-29(26)35(30(27)33-19-24)21-36-14-15-37(2,3)4/h9-12,16-17,19-20,28H,5-8,13-15,21H2,1-4H3
InChIKeyGPEHLIRLOKUNFU-UHFFFAOYSA-N
XLogP6.98
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266844) is 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CCN1CCCCC1c1ccc(-c2cnc3c(c2)c2cc(C#N)ncc2n3COCC[Si](C)(C)C)cc1.
What is the InChIKey of 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is GPEHLIRLOKUNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5OSi/c1-5-34-13-7-6-8-28(34)23-11-9-22(10-12-23)24-16-27-26-17-25(18-31)32-20-29(26)35(30(27)33-19-24)21-36-14-15-37(2,3)4/h9-12,16-17,19-20,28H,5-8,13-15,21H2,1-4H3.
What are the key properties of 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 511.75 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(1-ethylpiperidin-2-yl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).