2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

C27H36N4O3Si — CID 58382283

IUPAC2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[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)c2ncc3cnc(C)n3c12
InChIInChI=1S/C27H36N4O3Si/c1-7-23-24(20-8-10-21(11-9-20)27(3)33-12-13-34-27)30(18-32-14-15-35(4,5)6)26-25(23)31-19(2)28-16-22(31)17-29-26/h8-11,16-17H,7,12-15,18H2,1-6H3
InChIKeyFIXPGCCVWRVZRF-UHFFFAOYSA-N
MW492.70 g/mol
LogP5.75
Rot. Bonds8

About 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 58382283) has the molecular formula C27H36N4O3Si and a molecular weight of 492.70 g/mol. Its IUPAC name is 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
PubChem CID58382283
Molecular FormulaC27H36N4O3Si
Molecular Weight492.70 g/mol
Exact Mass492.26
IUPAC Name2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[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)c2ncc3cnc(C)n3c12
InChIInChI=1S/C27H36N4O3Si/c1-7-23-24(20-8-10-21(11-9-20)27(3)33-12-13-34-27)30(18-32-14-15-35(4,5)6)26-25(23)31-19(2)28-16-22(31)17-29-26/h8-11,16-17H,7,12-15,18H2,1-6H3
InChIKeyFIXPGCCVWRVZRF-UHFFFAOYSA-N
XLogP5.75
TPSA62.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[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-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (CID 58382283) is 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[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-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[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-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[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)c2ncc3cnc(C)n3c12.
What is the InChIKey of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is FIXPGCCVWRVZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3Si/c1-7-23-24(20-8-10-21(11-9-20)27(3)33-12-13-34-27)30(18-32-14-15-35(4,5)6)26-25(23)31-19(2)28-16-22(31)17-29-26/h8-11,16-17H,7,12-15,18H2,1-6H3.
What are the key properties of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 492.70 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 58382283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).