2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

C27H35N3O3Si — CID 58382163

IUPAC2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc3cccn3c12
InChIInChI=1S/C27H35N3O3Si/c1-6-23-24(20-9-11-21(12-10-20)27(2)32-14-15-33-27)30(19-31-16-17-34(3,4)5)26-25(23)29-13-7-8-22(29)18-28-26/h7-13,18H,6,14-17,19H2,1-5H3
InChIKeyCSSYFJHMWORQHI-UHFFFAOYSA-N
MW477.68 g/mol
LogP6.05
Rot. Bonds8

About 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 58382163) has the molecular formula C27H35N3O3Si and a molecular weight of 477.68 g/mol. Its IUPAC name is 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
PubChem CID58382163
Molecular FormulaC27H35N3O3Si
Molecular Weight477.68 g/mol
Exact Mass477.24
IUPAC Name2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc3cccn3c12
InChIInChI=1S/C27H35N3O3Si/c1-6-23-24(20-9-11-21(12-10-20)27(2)32-14-15-33-27)30(19-31-16-17-34(3,4)5)26-25(23)29-13-7-8-22(29)18-28-26/h7-13,18H,6,14-17,19H2,1-5H3
InChIKeyCSSYFJHMWORQHI-UHFFFAOYSA-N
XLogP6.05
TPSA49.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 56.05
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 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (CID 58382163) is 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane is CCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc3cccn3c12.
What is the InChIKey of 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is CSSYFJHMWORQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3Si/c1-6-23-24(20-9-11-21(12-10-20)27(2)32-14-15-33-27)30(19-31-16-17-34(3,4)5)26-25(23)29-13-7-8-22(29)18-28-26/h7-13,18H,6,14-17,19H2,1-5H3.
What are the key properties of 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 477.68 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 58382163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).