16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one

C25H34N4O4Si — CID 168951768

IUPAC16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one
SMILESCC1COc2ccc3cc2N1CCCCOc1ccnc2c1n-3c(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C25H34N4O4Si/c1-18-16-33-21-8-7-19-15-20(21)27(18)11-5-6-12-32-22-9-10-26-24-23(22)29(19)25(30)28(24)17-31-13-14-34(2,3)4/h7-10,15,18H,5-6,11-14,16-17H2,1-4H3
InChIKeyKANJNGMHECCRMG-UHFFFAOYSA-N
MW482.66 g/mol
LogP4.26
Rot. Bonds5

About 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one

16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one (PubChem CID 168951768) has the molecular formula C25H34N4O4Si and a molecular weight of 482.66 g/mol. Its IUPAC name is 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one.

Molecular Properties

Compound Name16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one
PubChem CID168951768
Molecular FormulaC25H34N4O4Si
Molecular Weight482.66 g/mol
Exact Mass482.23
IUPAC Name16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one
SMILESCC1COc2ccc3cc2N1CCCCOc1ccnc2c1n-3c(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C25H34N4O4Si/c1-18-16-33-21-8-7-19-15-20(21)27(18)11-5-6-12-32-22-9-10-26-24-23(22)29(19)25(30)28(24)17-31-13-14-34(2,3)4/h7-10,15,18H,5-6,11-14,16-17H2,1-4H3
InChIKeyKANJNGMHECCRMG-UHFFFAOYSA-N
XLogP4.26
TPSA70.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one?
The IUPAC name of 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one (CID 168951768) is 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one.
What is the SMILES notation for 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one?
The canonical SMILES for 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one is CC1COc2ccc3cc2N1CCCCOc1ccnc2c1n-3c(=O)n2COCC[Si](C)(C)C.
What is the InChIKey of 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one?
The InChIKey is KANJNGMHECCRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4Si/c1-18-16-33-21-8-7-19-15-20(21)27(18)11-5-6-12-32-22-9-10-26-24-23(22)29(19)25(30)28(24)17-31-13-14-34(2,3)4/h7-10,15,18H,5-6,11-14,16-17H2,1-4H3.
What are the key properties of 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one?
16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one has a molecular weight of 482.66 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-4-(2-trimethylsilylethoxymethyl)-10,18-dioxa-2,4,6,15-tetrazapentacyclo[13.6.2.12,5.019,23.09,24]tetracosa-1(22),5,7,9(24),19(23),20-hexaen-3-one is sourced from PubChem (CID 168951768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).